2-(1-chloroethyl)-4-fluoro-1-[(3-methylphenyl)methyl]benzimidazole

C17H16ClFN2 — CID 60903372

IUPAC2-(1-chloroethyl)-4-fluoro-1-[(3-methylphenyl)methyl]benzimidazole
SMILESCc1cccc(Cn2c(C(C)Cl)nc3c(F)cccc32)c1
InChIInChI=1S/C17H16ClFN2/c1-11-5-3-6-13(9-11)10-21-15-8-4-7-14(19)16(15)20-17(21)12(2)18/h3-9,12H,10H2,1-2H3
InChIKeySXGCVAJEFZQJMN-UHFFFAOYSA-N
MW302.78 g/mol
LogP4.83
Rot. Bonds3

About 2-(1-chloroethyl)-4-fluoro-1-[(3-methylphenyl)methyl]benzimidazole

2-(1-chloroethyl)-4-fluoro-1-[(3-methylphenyl)methyl]benzimidazole (PubChem CID 60903372) has the molecular formula C17H16ClFN2 and a molecular weight of 302.78 g/mol. Its IUPAC name is 2-(1-chloroethyl)-4-fluoro-1-[(3-methylphenyl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-4-fluoro-1-[(3-methylphenyl)methyl]benzimidazole
PubChem CID60903372
Molecular FormulaC17H16ClFN2
Molecular Weight302.78 g/mol
Exact Mass302.10
IUPAC Name2-(1-chloroethyl)-4-fluoro-1-[(3-methylphenyl)methyl]benzimidazole
SMILESCc1cccc(Cn2c(C(C)Cl)nc3c(F)cccc32)c1
InChIInChI=1S/C17H16ClFN2/c1-11-5-3-6-13(9-11)10-21-15-8-4-7-14(19)16(15)20-17(21)12(2)18/h3-9,12H,10H2,1-2H3
InChIKeySXGCVAJEFZQJMN-UHFFFAOYSA-N
XLogP4.83
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(1-chloroethyl)-4-fluoro-1-[(3-methylphenyl)methyl]benzimidazole with MolForge

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

Launch Full Analysis

Related Compounds

2-(1-chloroethyl)-4-fluoro-1-[(3-fluorophenyl)methyl]benzimidazole
CID 60789844
4-chloro-2-(1-chloroethyl)-1-[(3-methylphenyl)methyl]benzimidazole
CID 104837733
2-(1-chloroethyl)-5-fluoro-1-[(3-methylphenyl)methyl]benzimidazole
CID 60902916
4-chloro-2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]benzimidazole
CID 104838055
2-(1-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole
CID 115326584
2-(1-chloroethyl)-4-fluoro-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzimidazole
CID 79360643
2-(1-chloroethyl)-1-(cyclopentylmethyl)-4-fluorobenzimidazole
CID 60790255
2-(chloromethyl)-4,6-difluoro-1-[(3-methylphenyl)methyl]benzimidazole
CID 115509254
2-(1-chloroethyl)-4-fluoro-1-[(3-methylcyclopentyl)methyl]benzimidazole
CID 107414370
1-(2-bromo-5-methylphenyl)-2-(1-chloroethyl)-4-fluorobenzimidazole
CID 82746511
6-chloro-2-(1-chloroethyl)-1-[(3-fluorophenyl)methyl]benzimidazole
CID 115470870
2-(1-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole
CID 63712999

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-4-fluoro-1-[(3-methylphenyl)methyl]benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-4-fluoro-1-[(3-methylphenyl)methyl]benzimidazole (CID 60903372) is 2-(1-chloroethyl)-4-fluoro-1-[(3-methylphenyl)methyl]benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-4-fluoro-1-[(3-methylphenyl)methyl]benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-4-fluoro-1-[(3-methylphenyl)methyl]benzimidazole is Cc1cccc(Cn2c(C(C)Cl)nc3c(F)cccc32)c1.
What is the InChIKey of 2-(1-chloroethyl)-4-fluoro-1-[(3-methylphenyl)methyl]benzimidazole?
The InChIKey is SXGCVAJEFZQJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2/c1-11-5-3-6-13(9-11)10-21-15-8-4-7-14(19)16(15)20-17(21)12(2)18/h3-9,12H,10H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-4-fluoro-1-[(3-methylphenyl)methyl]benzimidazole?
2-(1-chloroethyl)-4-fluoro-1-[(3-methylphenyl)methyl]benzimidazole has a molecular weight of 302.78 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-4-fluoro-1-[(3-methylphenyl)methyl]benzimidazole is sourced from PubChem (CID 60903372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).