2-(chloromethyl)-1-(4-ethylcyclohexyl)-4,6-difluorobenzimidazole

C16H19ClF2N2 — CID 115509297

IUPAC2-(chloromethyl)-1-(4-ethylcyclohexyl)-4,6-difluorobenzimidazole
SMILESCCC1CCC(n2c(CCl)nc3c(F)cc(F)cc32)CC1
InChIInChI=1S/C16H19ClF2N2/c1-2-10-3-5-12(6-4-10)21-14-8-11(18)7-13(19)16(14)20-15(21)9-17/h7-8,10,12H,2-6,9H2,1H3
InChIKeyALNRVXZOACXWRV-UHFFFAOYSA-N
MW312.79 g/mol
LogP5.19
Rot. Bonds3

About 2-(chloromethyl)-1-(4-ethylcyclohexyl)-4,6-difluorobenzimidazole

2-(chloromethyl)-1-(4-ethylcyclohexyl)-4,6-difluorobenzimidazole (PubChem CID 115509297) has the molecular formula C16H19ClF2N2 and a molecular weight of 312.79 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(4-ethylcyclohexyl)-4,6-difluorobenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-(4-ethylcyclohexyl)-4,6-difluorobenzimidazole
PubChem CID115509297
Molecular FormulaC16H19ClF2N2
Molecular Weight312.79 g/mol
Exact Mass312.12
IUPAC Name2-(chloromethyl)-1-(4-ethylcyclohexyl)-4,6-difluorobenzimidazole
SMILESCCC1CCC(n2c(CCl)nc3c(F)cc(F)cc32)CC1
InChIInChI=1S/C16H19ClF2N2/c1-2-10-3-5-12(6-4-10)21-14-8-11(18)7-13(19)16(14)20-15(21)9-17/h7-8,10,12H,2-6,9H2,1H3
InChIKeyALNRVXZOACXWRV-UHFFFAOYSA-N
XLogP5.19
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.79
LogP ≤ 55.19
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-(chloromethyl)-1-cyclopropyl-4,6-difluorobenzimidazole
CID 115509040
2-(2-chloroethyl)-4,6-difluoro-1-(4-methylcyclohexyl)benzimidazole
CID 104963478
2-(chloromethyl)-1-(2,3-dimethylcyclopentyl)-4,6-difluorobenzimidazole
CID 115509592
2-(chloromethyl)-1-(4-ethylcyclohexyl)-5-iodobenzimidazole
CID 66081249
2-(chloromethyl)-4,6-difluoro-1-(2-methoxycyclopentyl)benzimidazole
CID 115509428
2-(2-chloroethyl)-4,6-difluoro-1-(oxan-4-yl)benzimidazole
CID 115509237
5-bromo-2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole
CID 63545228
2-(chloromethyl)-1-(cyclohexylmethyl)-4,6-difluorobenzimidazole
CID 115509193
2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole-4-carbonitrile
CID 104719479
2-(2-chloroethyl)-1-(cyclopropylmethyl)-4,6-difluorobenzimidazole
CID 115508994
2-(chloromethyl)-4,6-difluoro-1-(oxan-4-ylmethyl)benzimidazole
CID 115509514
2-(chloromethyl)-4-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole
CID 60788770

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(4-ethylcyclohexyl)-4,6-difluorobenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-(4-ethylcyclohexyl)-4,6-difluorobenzimidazole (CID 115509297) is 2-(chloromethyl)-1-(4-ethylcyclohexyl)-4,6-difluorobenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-(4-ethylcyclohexyl)-4,6-difluorobenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-(4-ethylcyclohexyl)-4,6-difluorobenzimidazole is CCC1CCC(n2c(CCl)nc3c(F)cc(F)cc32)CC1.
What is the InChIKey of 2-(chloromethyl)-1-(4-ethylcyclohexyl)-4,6-difluorobenzimidazole?
The InChIKey is ALNRVXZOACXWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF2N2/c1-2-10-3-5-12(6-4-10)21-14-8-11(18)7-13(19)16(14)20-15(21)9-17/h7-8,10,12H,2-6,9H2,1H3.
What are the key properties of 2-(chloromethyl)-1-(4-ethylcyclohexyl)-4,6-difluorobenzimidazole?
2-(chloromethyl)-1-(4-ethylcyclohexyl)-4,6-difluorobenzimidazole has a molecular weight of 312.79 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(4-ethylcyclohexyl)-4,6-difluorobenzimidazole is sourced from PubChem (CID 115509297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).