2-(chloromethyl)-5-fluoro-1-heptan-2-yl-6-methylbenzimidazole

C16H22ClFN2 — CID 103593497

IUPAC2-(chloromethyl)-5-fluoro-1-heptan-2-yl-6-methylbenzimidazole
SMILESCCCCCC(C)n1c(CCl)nc2cc(F)c(C)cc21
InChIInChI=1S/C16H22ClFN2/c1-4-5-6-7-12(3)20-15-8-11(2)13(18)9-14(15)19-16(20)10-17/h8-9,12H,4-7,10H2,1-3H3
InChIKeyPVARPGIRLSOSSV-UHFFFAOYSA-N
MW296.82 g/mol
LogP5.36
Rot. Bonds6

About 2-(chloromethyl)-5-fluoro-1-heptan-2-yl-6-methylbenzimidazole

2-(chloromethyl)-5-fluoro-1-heptan-2-yl-6-methylbenzimidazole (PubChem CID 103593497) has the molecular formula C16H22ClFN2 and a molecular weight of 296.82 g/mol. Its IUPAC name is 2-(chloromethyl)-5-fluoro-1-heptan-2-yl-6-methylbenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-fluoro-1-heptan-2-yl-6-methylbenzimidazole
PubChem CID103593497
Molecular FormulaC16H22ClFN2
Molecular Weight296.82 g/mol
Exact Mass296.15
IUPAC Name2-(chloromethyl)-5-fluoro-1-heptan-2-yl-6-methylbenzimidazole
SMILESCCCCCC(C)n1c(CCl)nc2cc(F)c(C)cc21
InChIInChI=1S/C16H22ClFN2/c1-4-5-6-7-12(3)20-15-8-11(2)13(18)9-14(15)19-16(20)10-17/h8-9,12H,4-7,10H2,1-3H3
InChIKeyPVARPGIRLSOSSV-UHFFFAOYSA-N
XLogP5.36
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.82
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-5-fluoro-1-heptan-2-yl-6-methylbenzimidazole 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-(chloromethyl)-5-fluoro-1-heptan-2-yl-6-methylbenzimidazole?
The IUPAC name of 2-(chloromethyl)-5-fluoro-1-heptan-2-yl-6-methylbenzimidazole (CID 103593497) is 2-(chloromethyl)-5-fluoro-1-heptan-2-yl-6-methylbenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-5-fluoro-1-heptan-2-yl-6-methylbenzimidazole?
The canonical SMILES for 2-(chloromethyl)-5-fluoro-1-heptan-2-yl-6-methylbenzimidazole is CCCCCC(C)n1c(CCl)nc2cc(F)c(C)cc21.
What is the InChIKey of 2-(chloromethyl)-5-fluoro-1-heptan-2-yl-6-methylbenzimidazole?
The InChIKey is PVARPGIRLSOSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2/c1-4-5-6-7-12(3)20-15-8-11(2)13(18)9-14(15)19-16(20)10-17/h8-9,12H,4-7,10H2,1-3H3.
What are the key properties of 2-(chloromethyl)-5-fluoro-1-heptan-2-yl-6-methylbenzimidazole?
2-(chloromethyl)-5-fluoro-1-heptan-2-yl-6-methylbenzimidazole has a molecular weight of 296.82 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-fluoro-1-heptan-2-yl-6-methylbenzimidazole is sourced from PubChem (CID 103593497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).