6-bromo-5-(2-chloro-5-fluorobenzoyl)-3-methyl-2-oxo-1-(2,2,2-trifluoroethyl)benzimidazole-4-carbonitrile

C18H9BrClF4N3O2 — CID 174313914

IUPAC6-bromo-5-(2-chloro-5-fluorobenzoyl)-3-methyl-2-oxo-1-(2,2,2-trifluoroethyl)benzimidazole-4-carbonitrile
SMILESCn1c(=O)n(CC(F)(F)F)c2cc(Br)c(C(=O)c3cc(F)ccc3Cl)c(C#N)c21
InChIInChI=1S/C18H9BrClF4N3O2/c1-26-15-10(6-25)14(16(28)9-4-8(21)2-3-12(9)20)11(19)5-13(15)27(17(26)29)7-18(22,23)24/h2-5H,7H2,1H3
InChIKeyPHSNTQQJQYKMEO-UHFFFAOYSA-N
MW490.64 g/mol
LogP4.56
Rot. Bonds3

About 6-bromo-5-(2-chloro-5-fluorobenzoyl)-3-methyl-2-oxo-1-(2,2,2-trifluoroethyl)benzimidazole-4-carbonitrile

6-bromo-5-(2-chloro-5-fluorobenzoyl)-3-methyl-2-oxo-1-(2,2,2-trifluoroethyl)benzimidazole-4-carbonitrile (PubChem CID 174313914) has the molecular formula C18H9BrClF4N3O2 and a molecular weight of 490.64 g/mol. Its IUPAC name is 6-bromo-5-(2-chloro-5-fluorobenzoyl)-3-methyl-2-oxo-1-(2,2,2-trifluoroethyl)benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name6-bromo-5-(2-chloro-5-fluorobenzoyl)-3-methyl-2-oxo-1-(2,2,2-trifluoroethyl)benzimidazole-4-carbonitrile
PubChem CID174313914
Molecular FormulaC18H9BrClF4N3O2
Molecular Weight490.64 g/mol
Exact Mass488.95
IUPAC Name6-bromo-5-(2-chloro-5-fluorobenzoyl)-3-methyl-2-oxo-1-(2,2,2-trifluoroethyl)benzimidazole-4-carbonitrile
SMILESCn1c(=O)n(CC(F)(F)F)c2cc(Br)c(C(=O)c3cc(F)ccc3Cl)c(C#N)c21
InChIInChI=1S/C18H9BrClF4N3O2/c1-26-15-10(6-25)14(16(28)9-4-8(21)2-3-12(9)20)11(19)5-13(15)27(17(26)29)7-18(22,23)24/h2-5H,7H2,1H3
InChIKeyPHSNTQQJQYKMEO-UHFFFAOYSA-N
XLogP4.56
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-bromo-5-(2-chloro-5-fluorobenzoyl)-3-methyl-2-oxo-1-(2,2,2-trifluoroethyl)benzimidazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-(2-chloro-5-fluorobenzoyl)-3-methyl-2-oxo-1-(2,2,2-trifluoroethyl)benzimidazole-4-carbonitrile?
The IUPAC name of 6-bromo-5-(2-chloro-5-fluorobenzoyl)-3-methyl-2-oxo-1-(2,2,2-trifluoroethyl)benzimidazole-4-carbonitrile (CID 174313914) is 6-bromo-5-(2-chloro-5-fluorobenzoyl)-3-methyl-2-oxo-1-(2,2,2-trifluoroethyl)benzimidazole-4-carbonitrile.
What is the SMILES notation for 6-bromo-5-(2-chloro-5-fluorobenzoyl)-3-methyl-2-oxo-1-(2,2,2-trifluoroethyl)benzimidazole-4-carbonitrile?
The canonical SMILES for 6-bromo-5-(2-chloro-5-fluorobenzoyl)-3-methyl-2-oxo-1-(2,2,2-trifluoroethyl)benzimidazole-4-carbonitrile is Cn1c(=O)n(CC(F)(F)F)c2cc(Br)c(C(=O)c3cc(F)ccc3Cl)c(C#N)c21.
What is the InChIKey of 6-bromo-5-(2-chloro-5-fluorobenzoyl)-3-methyl-2-oxo-1-(2,2,2-trifluoroethyl)benzimidazole-4-carbonitrile?
The InChIKey is PHSNTQQJQYKMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9BrClF4N3O2/c1-26-15-10(6-25)14(16(28)9-4-8(21)2-3-12(9)20)11(19)5-13(15)27(17(26)29)7-18(22,23)24/h2-5H,7H2,1H3.
What are the key properties of 6-bromo-5-(2-chloro-5-fluorobenzoyl)-3-methyl-2-oxo-1-(2,2,2-trifluoroethyl)benzimidazole-4-carbonitrile?
6-bromo-5-(2-chloro-5-fluorobenzoyl)-3-methyl-2-oxo-1-(2,2,2-trifluoroethyl)benzimidazole-4-carbonitrile has a molecular weight of 490.64 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-(2-chloro-5-fluorobenzoyl)-3-methyl-2-oxo-1-(2,2,2-trifluoroethyl)benzimidazole-4-carbonitrile is sourced from PubChem (CID 174313914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).