Benzenamine,N-methyl-2-nitro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-

CAS

927880-88-4

Catalog Number

ACM927880884

Category

Other Products

Molecular Weight

379.293390 [g/mol]

Molecular Formula

C₁₆H₁₂F₃N₅O₃

MSDS COA Spec Sheet

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Specification

Synonyms

Benzenamine, N-methyl-2-nitro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-

IUPAC Name

N-methyl-2-nitro-4-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl]oxyaniline

Canonical SMILES

CNC1=C(C=C(C=C1)OC2=CC(=NC=C2)C3=NC=C(N3)C(F)(F)F)[N+](=O)[O-]

InChI Key

CQGJWPNMUUWFGQ-UHFFFAOYSA-N

Exact Mass

379.08900

H-Bond Acceptor

H-Bond Donor

What is the molecular formula of the compound?

The molecular formula of the compound is C16H12F3N5O3.

What are the synonyms of the compound?

The synonyms of the compound are 927880-88-4 benzenamine,n-methyl-2-nitro-4-[[2-[5-(trifluoromethyl)-1h-imidazol-2-yl]-4-pyridinyl]oxy]-, N-methyl-2-nitro-4-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl]oxyaniline, and N-Methyl-2-nitro-4-((2-(5-(trifluoromethyl)-1H-imidazol-2-yl)pyridin-4-yl)oxy)aniline, among others.

What is the computed IUPAC name of the compound?

The computed IUPAC name of the compound is N-methyl-2-nitro-4-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl]oxyaniline.

What is the InChI of the compound?

The InChI of the compound is InChI=1S/C16H12F3N5O3/c1-20-11-3-2-9(7-13(11)24(25)26)27-10-4-5-21-12(6-10)15-22-8-14(23-15)16(17,18)19/h2-8,20H,1H3,(H,22,23).

What is the InChIKey of the compound?

The InChIKey of the compound is CQGJWPNMUUWFGQ-UHFFFAOYSA-N.

What is the canonical SMILES of the compound?

The canonical SMILES of the compound is CNC1=C(C=C(C=C1)OC2=CC(=NC=C2)C3=NC=C(N3)C(F)(F)F)[N+](=O)[O-].

What is the molecular weight of the compound?

The molecular weight of the compound is 379.29 g/mol.

What is the XLogP3-AA value of the compound?

The XLogP3-AA value of the compound is 3.5.

How many hydrogen bond donor and acceptor counts does the compound have?

The compound has 2 hydrogen bond donor counts and 9 hydrogen bond acceptor counts.

How many rotatable bond counts does the compound have?

The compound has 4 rotatable bond counts.