2-(4,4-difluorocyclohexyl)-1-methylbenzimidazole-4-carbonitrile

C15H15F2N3 — CID 104720719

IUPAC2-(4,4-difluorocyclohexyl)-1-methylbenzimidazole-4-carbonitrile
SMILESCn1c(C2CCC(F)(F)CC2)nc2c(C#N)cccc21
InChIInChI=1S/C15H15F2N3/c1-20-12-4-2-3-11(9-18)13(12)19-14(20)10-5-7-15(16,17)8-6-10/h2-4,10H,5-8H2,1H3
InChIKeyKDNGTPVHQGFBEG-UHFFFAOYSA-N
MW275.30 g/mol
LogP3.74
Rot. Bonds1

About 2-(4,4-difluorocyclohexyl)-1-methylbenzimidazole-4-carbonitrile

2-(4,4-difluorocyclohexyl)-1-methylbenzimidazole-4-carbonitrile (PubChem CID 104720719) has the molecular formula C15H15F2N3 and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-(4,4-difluorocyclohexyl)-1-methylbenzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(4,4-difluorocyclohexyl)-1-methylbenzimidazole-4-carbonitrile
PubChem CID104720719
Molecular FormulaC15H15F2N3
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name2-(4,4-difluorocyclohexyl)-1-methylbenzimidazole-4-carbonitrile
SMILESCn1c(C2CCC(F)(F)CC2)nc2c(C#N)cccc21
InChIInChI=1S/C15H15F2N3/c1-20-12-4-2-3-11(9-18)13(12)19-14(20)10-5-7-15(16,17)8-6-10/h2-4,10H,5-8H2,1H3
InChIKeyKDNGTPVHQGFBEG-UHFFFAOYSA-N
XLogP3.74
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2-dimethylcyclopentyl)-1-methylbenzimidazole-4-carbonitrile
CID 107184973
2-(4,4-difluorocyclohexyl)-3-methylbenzimidazole-5-carbonitrile
CID 104712275
2-(2-hydroxypropan-2-yl)-1-methylbenzimidazole-4-carbonitrile
CID 104720721
1-methyl-2-pentan-3-ylbenzimidazole-4-carbonitrile
CID 104720828
2-(2,2-dimethylpropyl)-1-methylbenzimidazole-4-carbonitrile
CID 113445193
2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole-4-carbonitrile
CID 114548704
2-(1-chloroethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-4-carbonitrile
CID 106259225
2-[(2-chlorophenyl)methyl]-1-methylbenzimidazole-4-carbonitrile
CID 104720876
2-(2-bromo-3-fluorophenyl)-1-methylbenzimidazole-4-carbonitrile
CID 104720863
2-(4-iodophenyl)-1-methylbenzimidazole-4-carbonitrile
CID 104720981
2-(5-fluoro-2-pyridinyl)-1-methylbenzimidazole-4-carbonitrile
CID 104720812
2-(chloromethyl)-1-(2,2-dimethylcyclopentyl)benzimidazole-4-carbonitrile
CID 104719821

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorocyclohexyl)-1-methylbenzimidazole-4-carbonitrile?
The IUPAC name of 2-(4,4-difluorocyclohexyl)-1-methylbenzimidazole-4-carbonitrile (CID 104720719) is 2-(4,4-difluorocyclohexyl)-1-methylbenzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(4,4-difluorocyclohexyl)-1-methylbenzimidazole-4-carbonitrile?
The canonical SMILES for 2-(4,4-difluorocyclohexyl)-1-methylbenzimidazole-4-carbonitrile is Cn1c(C2CCC(F)(F)CC2)nc2c(C#N)cccc21.
What is the InChIKey of 2-(4,4-difluorocyclohexyl)-1-methylbenzimidazole-4-carbonitrile?
The InChIKey is KDNGTPVHQGFBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3/c1-20-12-4-2-3-11(9-18)13(12)19-14(20)10-5-7-15(16,17)8-6-10/h2-4,10H,5-8H2,1H3.
What are the key properties of 2-(4,4-difluorocyclohexyl)-1-methylbenzimidazole-4-carbonitrile?
2-(4,4-difluorocyclohexyl)-1-methylbenzimidazole-4-carbonitrile has a molecular weight of 275.30 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorocyclohexyl)-1-methylbenzimidazole-4-carbonitrile is sourced from PubChem (CID 104720719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).