CAS
94094-45-8 Purity
96%
94094-45-8 Purity
96%
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2-(Dimethylamino)-N-[4-hydroxy-3-[1-oxo-3-[3-(trifluoromethyl)phenyl]allyl]phenyl]acetamide
CAS
94094-50-5
Catalog Number
ACM94094505
Category
Other Products
Molecular Weight
392.371670 [g/mol]
Molecular Formula
C20H19F3N2O3
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Specification
Synonyms
EINECS 302-152-6, CID6366411, 2-(Dimethylamino)-N-(4-hydroxy-3-(1-oxo-3-(3-(trifluoromethyl)phenyl)allyl)phenyl)acetamide, 94094-50-5
IUPAC Name
2-(dimethylamino)-N-[4-hydroxy-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]acetamide
Canonical SMILES
CN(C)CC(=O)NC1=CC(=C(C=C1)O)C(=O)C=CC2=CC(=CC=C2)C(F)(F)F
InChI Key
IKZAYYJKUYPUIQ-SOFGYWHQSA-N
Boiling Point
564.2ºC at 760mmHg
Flash Point
295ºC
Density
1.329g/cm³
EC Number
302-152-6
Exact Mass
392.13500
H-Bond Acceptor
7
H-Bond Donor
2
What is the molecular formula of the compound?
The molecular formula is C20H19F3N2O3.
What is the IUPAC name of the compound?
The IUPAC name is 2-(dimethylamino)-N-[4-hydroxy-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]acetamide.
What is the InChI of the compound?
The InChI is InChI=1S/C20H19F3N2O3/c1-25(2)12-19(28)24-15-7-9-18(27)16(11-15)17(26)8-6-13-4-3-5-14(10-13)20(21,22)23/h3-11,27H,12H2,1-2H3,(H,24,28)/b8-6+.
What is the InChIKey of the compound?
The InChIKey is IKZAYYJKUYPUIQ-SOFGYWHQSA-N.
What is the canonical SMILES of the compound?
The canonical SMILES is CN(C)CC(=O)NC1=CC(=C(C=C1)O)C(=O)C=CC2=CC(=CC=C2)C(F)(F)F.
What is the molecular weight of the compound?
The molecular weight is 392.4 g/mol.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value is 4.
How many hydrogen bond donor counts does the compound have?
The compound has 2 hydrogen bond donor counts.
How many hydrogen bond acceptor counts does the compound have?
The compound has 7 hydrogen bond acceptor counts.
How many rotatable bond counts does the compound have?
The compound has 6 rotatable bond counts.
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94094-51-6 Purity
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94094-51-6 Purity
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94094-52-7 Purity
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