2-(1-chloroethyl)-6,7-difluoro-1-(3-methylcyclohexyl)benzimidazole

C16H19ClF2N2 — CID 63545383

IUPAC2-(1-chloroethyl)-6,7-difluoro-1-(3-methylcyclohexyl)benzimidazole
SMILESCC1CCCC(n2c(C(C)Cl)nc3ccc(F)c(F)c32)C1
InChIInChI=1S/C16H19ClF2N2/c1-9-4-3-5-11(8-9)21-15-13(20-16(21)10(2)17)7-6-12(18)14(15)19/h6-7,9-11H,3-5,8H2,1-2H3
InChIKeyIRUIVMBQZURUQX-UHFFFAOYSA-N
MW312.79 g/mol
LogP5.37
Rot. Bonds2

About 2-(1-chloroethyl)-6,7-difluoro-1-(3-methylcyclohexyl)benzimidazole

2-(1-chloroethyl)-6,7-difluoro-1-(3-methylcyclohexyl)benzimidazole (PubChem CID 63545383) has the molecular formula C16H19ClF2N2 and a molecular weight of 312.79 g/mol. Its IUPAC name is 2-(1-chloroethyl)-6,7-difluoro-1-(3-methylcyclohexyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-6,7-difluoro-1-(3-methylcyclohexyl)benzimidazole
PubChem CID63545383
Molecular FormulaC16H19ClF2N2
Molecular Weight312.79 g/mol
Exact Mass312.12
IUPAC Name2-(1-chloroethyl)-6,7-difluoro-1-(3-methylcyclohexyl)benzimidazole
SMILESCC1CCCC(n2c(C(C)Cl)nc3ccc(F)c(F)c32)C1
InChIInChI=1S/C16H19ClF2N2/c1-9-4-3-5-11(8-9)21-15-13(20-16(21)10(2)17)7-6-12(18)14(15)19/h6-7,9-11H,3-5,8H2,1-2H3
InChIKeyIRUIVMBQZURUQX-UHFFFAOYSA-N
XLogP5.37
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.79
LogP ≤ 55.37
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)-6,7-difluoro-1-(3-methylcyclohexyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-6,7-difluoro-1-(3-methylcyclohexyl)benzimidazole (CID 63545383) is 2-(1-chloroethyl)-6,7-difluoro-1-(3-methylcyclohexyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-6,7-difluoro-1-(3-methylcyclohexyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-6,7-difluoro-1-(3-methylcyclohexyl)benzimidazole is CC1CCCC(n2c(C(C)Cl)nc3ccc(F)c(F)c32)C1.
What is the InChIKey of 2-(1-chloroethyl)-6,7-difluoro-1-(3-methylcyclohexyl)benzimidazole?
The InChIKey is IRUIVMBQZURUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF2N2/c1-9-4-3-5-11(8-9)21-15-13(20-16(21)10(2)17)7-6-12(18)14(15)19/h6-7,9-11H,3-5,8H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-6,7-difluoro-1-(3-methylcyclohexyl)benzimidazole?
2-(1-chloroethyl)-6,7-difluoro-1-(3-methylcyclohexyl)benzimidazole has a molecular weight of 312.79 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-6,7-difluoro-1-(3-methylcyclohexyl)benzimidazole is sourced from PubChem (CID 63545383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).