2-(chloromethyl)-1-(2-cyclohexylethyl)-6,7-difluorobenzimidazole

C16H19ClF2N2 — CID 63545394

IUPAC2-(chloromethyl)-1-(2-cyclohexylethyl)-6,7-difluorobenzimidazole
SMILESFc1ccc2nc(CCl)n(CCC3CCCCC3)c2c1F
InChIInChI=1S/C16H19ClF2N2/c17-10-14-20-13-7-6-12(18)15(19)16(13)21(14)9-8-11-4-2-1-3-5-11/h6-7,11H,1-5,8-10H2
InChIKeyOXAXXDANWHTSRB-UHFFFAOYSA-N
MW312.79 g/mol
LogP5.02
Rot. Bonds4

About 2-(chloromethyl)-1-(2-cyclohexylethyl)-6,7-difluorobenzimidazole

2-(chloromethyl)-1-(2-cyclohexylethyl)-6,7-difluorobenzimidazole (PubChem CID 63545394) has the molecular formula C16H19ClF2N2 and a molecular weight of 312.79 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(2-cyclohexylethyl)-6,7-difluorobenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-(2-cyclohexylethyl)-6,7-difluorobenzimidazole
PubChem CID63545394
Molecular FormulaC16H19ClF2N2
Molecular Weight312.79 g/mol
Exact Mass312.12
IUPAC Name2-(chloromethyl)-1-(2-cyclohexylethyl)-6,7-difluorobenzimidazole
SMILESFc1ccc2nc(CCl)n(CCC3CCCCC3)c2c1F
InChIInChI=1S/C16H19ClF2N2/c17-10-14-20-13-7-6-12(18)15(19)16(13)21(14)9-8-11-4-2-1-3-5-11/h6-7,11H,1-5,8-10H2
InChIKeyOXAXXDANWHTSRB-UHFFFAOYSA-N
XLogP5.02
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.79
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-1-(2-cyclopentylethyl)-6,7-difluorobenzimidazole
CID 62531724
2-(chloromethyl)-6,7-difluoro-1-(2-piperidin-1-ylethyl)benzimidazole
CID 62531896
2-(2-chloroethyl)-1-(cyclobutylmethyl)-6,7-difluorobenzimidazole
CID 55086323
2-(chloromethyl)-6,7-difluoro-1-(3-pyrrolidin-1-ylpropyl)benzimidazole
CID 62993069
5-chloro-2-(chloromethyl)-1-(2-cyclobutylethyl)benzimidazole
CID 113479127
6-bromo-2-(chloromethyl)-1-(2-cyclopentylethyl)-5-fluorobenzimidazole
CID 116738831
4-[2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]ethyl]morpholine
CID 62533395
2-(chloromethyl)-6,7-difluoro-1-octylbenzimidazole
CID 115569242
2-(chloromethyl)-6,7-difluoro-1-[(4-fluorophenyl)methyl]benzimidazole
CID 62533402
5,6-dichloro-2-(chloromethyl)-1-(2-cyclobutylethyl)benzimidazole
CID 113479149
2-(chloromethyl)-6,7-difluoro-1-(2,2,3,3-tetrafluoropropyl)benzimidazole
CID 106295132
2-(chloromethyl)-6,7-difluoro-1-(4-methylpentyl)benzimidazole
CID 63004461

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(2-cyclohexylethyl)-6,7-difluorobenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-(2-cyclohexylethyl)-6,7-difluorobenzimidazole (CID 63545394) is 2-(chloromethyl)-1-(2-cyclohexylethyl)-6,7-difluorobenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-(2-cyclohexylethyl)-6,7-difluorobenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-(2-cyclohexylethyl)-6,7-difluorobenzimidazole is Fc1ccc2nc(CCl)n(CCC3CCCCC3)c2c1F.
What is the InChIKey of 2-(chloromethyl)-1-(2-cyclohexylethyl)-6,7-difluorobenzimidazole?
The InChIKey is OXAXXDANWHTSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF2N2/c17-10-14-20-13-7-6-12(18)15(19)16(13)21(14)9-8-11-4-2-1-3-5-11/h6-7,11H,1-5,8-10H2.
What are the key properties of 2-(chloromethyl)-1-(2-cyclohexylethyl)-6,7-difluorobenzimidazole?
2-(chloromethyl)-1-(2-cyclohexylethyl)-6,7-difluorobenzimidazole has a molecular weight of 312.79 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(2-cyclohexylethyl)-6,7-difluorobenzimidazole is sourced from PubChem (CID 63545394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).