2-(2-chloroethyl)-4,6-difluoro-1-(4-methylcyclohexyl)benzimidazole

C16H19ClF2N2 — CID 104963478

IUPAC2-(2-chloroethyl)-4,6-difluoro-1-(4-methylcyclohexyl)benzimidazole
SMILESCC1CCC(n2c(CCCl)nc3c(F)cc(F)cc32)CC1
InChIInChI=1S/C16H19ClF2N2/c1-10-2-4-12(5-3-10)21-14-9-11(18)8-13(19)16(14)20-15(21)6-7-17/h8-10,12H,2-7H2,1H3
InChIKeyDDOFRLYITXGSDP-UHFFFAOYSA-N
MW312.79 g/mol
LogP4.85
Rot. Bonds3

About 2-(2-chloroethyl)-4,6-difluoro-1-(4-methylcyclohexyl)benzimidazole

2-(2-chloroethyl)-4,6-difluoro-1-(4-methylcyclohexyl)benzimidazole (PubChem CID 104963478) has the molecular formula C16H19ClF2N2 and a molecular weight of 312.79 g/mol. Its IUPAC name is 2-(2-chloroethyl)-4,6-difluoro-1-(4-methylcyclohexyl)benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-4,6-difluoro-1-(4-methylcyclohexyl)benzimidazole
PubChem CID104963478
Molecular FormulaC16H19ClF2N2
Molecular Weight312.79 g/mol
Exact Mass312.12
IUPAC Name2-(2-chloroethyl)-4,6-difluoro-1-(4-methylcyclohexyl)benzimidazole
SMILESCC1CCC(n2c(CCCl)nc3c(F)cc(F)cc32)CC1
InChIInChI=1S/C16H19ClF2N2/c1-10-2-4-12(5-3-10)21-14-9-11(18)8-13(19)16(14)20-15(21)6-7-17/h8-10,12H,2-7H2,1H3
InChIKeyDDOFRLYITXGSDP-UHFFFAOYSA-N
XLogP4.85
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 54.85
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)-4,6-difluoro-1-(oxan-4-yl)benzimidazole
CID 115509237
2-(chloromethyl)-1-cyclopropyl-4,6-difluorobenzimidazole
CID 115509040
2-(chloromethyl)-1-(4-ethylcyclohexyl)-4,6-difluorobenzimidazole
CID 115509297
2-(2-chloroethyl)-1-(2,2-dimethylcyclopentyl)-4,6-difluorobenzimidazole
CID 115509629
2-(2-chloroethyl)-1-(cyclopropylmethyl)-4,6-difluorobenzimidazole
CID 115508994
2-(chloromethyl)-1-(2,3-dimethylcyclopentyl)-4,6-difluorobenzimidazole
CID 115509592
2-(2-chloroethyl)-1-(4-methylcyclohexyl)benzimidazole
CID 43666622
2-(2-chloroethyl)-1-(cyclobutylmethyl)-4,6-difluorobenzimidazole
CID 113325667
2-(chloromethyl)-4,6-difluoro-1-(2-methoxycyclopentyl)benzimidazole
CID 115509428
2-(2-chloroethyl)-4,6-difluoro-1-(oxolan-2-ylmethyl)benzimidazole
CID 115508990
2-(2-chloroethyl)-1-(2,4-dimethylcyclohexyl)-4-fluorobenzimidazole
CID 63999171
4,6-difluoro-1-(1-propylpiperidin-4-yl)benzimidazol-2-amine
CID 115508758

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-4,6-difluoro-1-(4-methylcyclohexyl)benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-4,6-difluoro-1-(4-methylcyclohexyl)benzimidazole (CID 104963478) is 2-(2-chloroethyl)-4,6-difluoro-1-(4-methylcyclohexyl)benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-4,6-difluoro-1-(4-methylcyclohexyl)benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-4,6-difluoro-1-(4-methylcyclohexyl)benzimidazole is CC1CCC(n2c(CCCl)nc3c(F)cc(F)cc32)CC1.
What is the InChIKey of 2-(2-chloroethyl)-4,6-difluoro-1-(4-methylcyclohexyl)benzimidazole?
The InChIKey is DDOFRLYITXGSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF2N2/c1-10-2-4-12(5-3-10)21-14-9-11(18)8-13(19)16(14)20-15(21)6-7-17/h8-10,12H,2-7H2,1H3.
What are the key properties of 2-(2-chloroethyl)-4,6-difluoro-1-(4-methylcyclohexyl)benzimidazole?
2-(2-chloroethyl)-4,6-difluoro-1-(4-methylcyclohexyl)benzimidazole has a molecular weight of 312.79 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-4,6-difluoro-1-(4-methylcyclohexyl)benzimidazole is sourced from PubChem (CID 104963478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).