1-[2-(trifluoromethyl)phenyl]imidazole-4-carbonyl chloride

C11H6ClF3N2O — CID 150831398

IUPAC1-[2-(trifluoromethyl)phenyl]imidazole-4-carbonyl chloride
SMILESO=C(Cl)c1cn(-c2ccccc2C(F)(F)F)cn1
InChIInChI=1S/C11H6ClF3N2O/c12-10(18)8-5-17(6-16-8)9-4-2-1-3-7(9)11(13,14)15/h1-6H
InChIKeyKMASVRLQJHDAHT-UHFFFAOYSA-N
MW274.63 g/mol
LogP3.27
Rot. Bonds2

About 1-[2-(trifluoromethyl)phenyl]imidazole-4-carbonyl chloride

1-[2-(trifluoromethyl)phenyl]imidazole-4-carbonyl chloride (PubChem CID 150831398) has the molecular formula C11H6ClF3N2O and a molecular weight of 274.63 g/mol. Its IUPAC name is 1-[2-(trifluoromethyl)phenyl]imidazole-4-carbonyl chloride.

Molecular Properties

Compound Name1-[2-(trifluoromethyl)phenyl]imidazole-4-carbonyl chloride
PubChem CID150831398
Molecular FormulaC11H6ClF3N2O
Molecular Weight274.63 g/mol
Exact Mass274.01
IUPAC Name1-[2-(trifluoromethyl)phenyl]imidazole-4-carbonyl chloride
SMILESO=C(Cl)c1cn(-c2ccccc2C(F)(F)F)cn1
InChIInChI=1S/C11H6ClF3N2O/c12-10(18)8-5-17(6-16-8)9-4-2-1-3-7(9)11(13,14)15/h1-6H
InChIKeyKMASVRLQJHDAHT-UHFFFAOYSA-N
XLogP3.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.63
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

1-[4-chloro-2-(trifluoromethyl)phenyl]imidazole-4-carbohydrazide
CID 143237066
1-(2-chlorophenyl)imidazole-4-carboxylic acid
CID 62058406
N-(5-bromo-2-pyridinyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 112830535
1-[4-chloro-3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid
CID 55029975
CID 54725649
CID 54725649
1-(2,3-difluorophenyl)imidazole-4-carboxylic acid
CID 62057993
1-[1-(2-fluoro-3-methylphenyl)imidazol-4-yl]ethanone
CID 118600908
1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
CID 62314005
5-amino-2-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
CID 97058265
4-bromo-1-[2-(trifluoromethyl)phenyl]pyrazol-3-amine
CID 55062140
5-bromo-3-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-one
CID 172993777
1-(2-fluorophenyl)-4-(trifluoromethyl)imidazole
CID 154447473

Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethyl)phenyl]imidazole-4-carbonyl chloride?
The IUPAC name of 1-[2-(trifluoromethyl)phenyl]imidazole-4-carbonyl chloride (CID 150831398) is 1-[2-(trifluoromethyl)phenyl]imidazole-4-carbonyl chloride.
What is the SMILES notation for 1-[2-(trifluoromethyl)phenyl]imidazole-4-carbonyl chloride?
The canonical SMILES for 1-[2-(trifluoromethyl)phenyl]imidazole-4-carbonyl chloride is O=C(Cl)c1cn(-c2ccccc2C(F)(F)F)cn1.
What is the InChIKey of 1-[2-(trifluoromethyl)phenyl]imidazole-4-carbonyl chloride?
The InChIKey is KMASVRLQJHDAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF3N2O/c12-10(18)8-5-17(6-16-8)9-4-2-1-3-7(9)11(13,14)15/h1-6H.
What are the key properties of 1-[2-(trifluoromethyl)phenyl]imidazole-4-carbonyl chloride?
1-[2-(trifluoromethyl)phenyl]imidazole-4-carbonyl chloride has a molecular weight of 274.63 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethyl)phenyl]imidazole-4-carbonyl chloride is sourced from PubChem (CID 150831398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).