2-(1-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylcyclopentyl)methyl]benzimidazole

C17H22ClFN2 — CID 107414438

IUPAC2-(1-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylcyclopentyl)methyl]benzimidazole
SMILESCc1cc2c(cc1F)nc(C(C)Cl)n2CC1CCC(C)C1
InChIInChI=1S/C17H22ClFN2/c1-10-4-5-13(6-10)9-21-16-7-11(2)14(19)8-15(16)20-17(21)12(3)18/h7-8,10,12-13H,4-6,9H2,1-3H3
InChIKeyDWLZQVNHIZBCQB-UHFFFAOYSA-N
MW308.83 g/mol
LogP5.22
Rot. Bonds3

About 2-(1-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylcyclopentyl)methyl]benzimidazole

2-(1-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylcyclopentyl)methyl]benzimidazole (PubChem CID 107414438) has the molecular formula C17H22ClFN2 and a molecular weight of 308.83 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylcyclopentyl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylcyclopentyl)methyl]benzimidazole
PubChem CID107414438
Molecular FormulaC17H22ClFN2
Molecular Weight308.83 g/mol
Exact Mass308.15
IUPAC Name2-(1-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylcyclopentyl)methyl]benzimidazole
SMILESCc1cc2c(cc1F)nc(C(C)Cl)n2CC1CCC(C)C1
InChIInChI=1S/C17H22ClFN2/c1-10-4-5-13(6-10)9-21-16-7-11(2)14(19)8-15(16)20-17(21)12(3)18/h7-8,10,12-13H,4-6,9H2,1-3H3
InChIKeyDWLZQVNHIZBCQB-UHFFFAOYSA-N
XLogP5.22
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.83
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylcyclopentyl)methyl]benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylcyclopentyl)methyl]benzimidazole (CID 107414438) is 2-(1-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylcyclopentyl)methyl]benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylcyclopentyl)methyl]benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylcyclopentyl)methyl]benzimidazole is Cc1cc2c(cc1F)nc(C(C)Cl)n2CC1CCC(C)C1.
What is the InChIKey of 2-(1-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylcyclopentyl)methyl]benzimidazole?
The InChIKey is DWLZQVNHIZBCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2/c1-10-4-5-13(6-10)9-21-16-7-11(2)14(19)8-15(16)20-17(21)12(3)18/h7-8,10,12-13H,4-6,9H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylcyclopentyl)methyl]benzimidazole?
2-(1-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylcyclopentyl)methyl]benzimidazole has a molecular weight of 308.83 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylcyclopentyl)methyl]benzimidazole is sourced from PubChem (CID 107414438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).