2-(2-chloroethyl)-6-fluoro-1-(6-methylheptan-2-yl)benzimidazole

C17H24ClFN2 — CID 63547183

IUPAC2-(2-chloroethyl)-6-fluoro-1-(6-methylheptan-2-yl)benzimidazole
SMILESCC(C)CCCC(C)n1c(CCCl)nc2ccc(F)cc21
InChIInChI=1S/C17H24ClFN2/c1-12(2)5-4-6-13(3)21-16-11-14(19)7-8-15(16)20-17(21)9-10-18/h7-8,11-13H,4-6,9-10H2,1-3H3
InChIKeyJIHDWAPFTXTJDM-UHFFFAOYSA-N
MW310.84 g/mol
LogP5.34
Rot. Bonds7

About 2-(2-chloroethyl)-6-fluoro-1-(6-methylheptan-2-yl)benzimidazole

2-(2-chloroethyl)-6-fluoro-1-(6-methylheptan-2-yl)benzimidazole (PubChem CID 63547183) has the molecular formula C17H24ClFN2 and a molecular weight of 310.84 g/mol. Its IUPAC name is 2-(2-chloroethyl)-6-fluoro-1-(6-methylheptan-2-yl)benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-6-fluoro-1-(6-methylheptan-2-yl)benzimidazole
PubChem CID63547183
Molecular FormulaC17H24ClFN2
Molecular Weight310.84 g/mol
Exact Mass310.16
IUPAC Name2-(2-chloroethyl)-6-fluoro-1-(6-methylheptan-2-yl)benzimidazole
SMILESCC(C)CCCC(C)n1c(CCCl)nc2ccc(F)cc21
InChIInChI=1S/C17H24ClFN2/c1-12(2)5-4-6-13(3)21-16-11-14(19)7-8-15(16)20-17(21)9-10-18/h7-8,11-13H,4-6,9-10H2,1-3H3
InChIKeyJIHDWAPFTXTJDM-UHFFFAOYSA-N
XLogP5.34
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.84
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-chloroethyl)-6-fluoro-1-(6-methylheptan-2-yl)benzimidazole 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 2-(2-chloroethyl)-6-fluoro-1-(6-methylheptan-2-yl)benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-6-fluoro-1-(6-methylheptan-2-yl)benzimidazole (CID 63547183) is 2-(2-chloroethyl)-6-fluoro-1-(6-methylheptan-2-yl)benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-6-fluoro-1-(6-methylheptan-2-yl)benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-6-fluoro-1-(6-methylheptan-2-yl)benzimidazole is CC(C)CCCC(C)n1c(CCCl)nc2ccc(F)cc21.
What is the InChIKey of 2-(2-chloroethyl)-6-fluoro-1-(6-methylheptan-2-yl)benzimidazole?
The InChIKey is JIHDWAPFTXTJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClFN2/c1-12(2)5-4-6-13(3)21-16-11-14(19)7-8-15(16)20-17(21)9-10-18/h7-8,11-13H,4-6,9-10H2,1-3H3.
What are the key properties of 2-(2-chloroethyl)-6-fluoro-1-(6-methylheptan-2-yl)benzimidazole?
2-(2-chloroethyl)-6-fluoro-1-(6-methylheptan-2-yl)benzimidazole has a molecular weight of 310.84 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-6-fluoro-1-(6-methylheptan-2-yl)benzimidazole is sourced from PubChem (CID 63547183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).