2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-methylbenzimidazole-5-carbonitrile

C12H7F6N3 — CID 103311163

IUPAC2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-methylbenzimidazole-5-carbonitrile
SMILESCn1c(C(C(F)(F)F)C(F)(F)F)nc2cc(C#N)ccc21
InChIInChI=1S/C12H7F6N3/c1-21-8-3-2-6(5-19)4-7(8)20-10(21)9(11(13,14)15)12(16,17)18/h2-4,9H,1H3
InChIKeyOHCLHSHDCGARJY-UHFFFAOYSA-N
MW307.20 g/mol
LogP3.65
Rot. Bonds1

About 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-methylbenzimidazole-5-carbonitrile

2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-methylbenzimidazole-5-carbonitrile (PubChem CID 103311163) has the molecular formula C12H7F6N3 and a molecular weight of 307.20 g/mol. Its IUPAC name is 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-methylbenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-methylbenzimidazole-5-carbonitrile
PubChem CID103311163
Molecular FormulaC12H7F6N3
Molecular Weight307.20 g/mol
Exact Mass307.05
IUPAC Name2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-methylbenzimidazole-5-carbonitrile
SMILESCn1c(C(C(F)(F)F)C(F)(F)F)nc2cc(C#N)ccc21
InChIInChI=1S/C12H7F6N3/c1-21-8-3-2-6(5-19)4-7(8)20-10(21)9(11(13,14)15)12(16,17)18/h2-4,9H,1H3
InChIKeyOHCLHSHDCGARJY-UHFFFAOYSA-N
XLogP3.65
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.20
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-2-(2,2,2-trifluoroethyl)benzimidazole-5-carbonitrile
CID 65035685
2-(2-aminopropan-2-yl)-1-methylbenzimidazole-5-carbonitrile
CID 84621919
2-tert-butyl-1-methylbenzimidazole-5-carbonitrile
CID 65034926
1-tert-butyl-2-(1-hydroxyethyl)benzimidazole-5-carbonitrile
CID 65040421
1-methyl-2-(2,4,6-trifluorophenyl)benzimidazole-5-carbonitrile
CID 65100751
2-(3-fluoro-4-methylphenyl)-1-methylbenzimidazole-5-carbonitrile
CID 65035579
2-[(1S)-1-hydroxyethyl]-1-propylbenzimidazole-5-carbonitrile
CID 66263869
2-(3-fluorophenyl)-1-methylbenzimidazole-5-carbonitrile
CID 65034830
1-tert-butyl-2-(3-methylbutan-2-yl)benzimidazole-5-carbonitrile
CID 65040182
2-(3-chloro-4-fluorophenyl)-1-methylbenzimidazole-5-carbonitrile
CID 82879135
1-ethyl-2-propan-2-ylbenzimidazole-5-carbonitrile
CID 65040248
1-cyclopropyl-2-[(1S)-1-hydroxyethyl]benzimidazole-5-carbonitrile
CID 66263871

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-methylbenzimidazole-5-carbonitrile?
The IUPAC name of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-methylbenzimidazole-5-carbonitrile (CID 103311163) is 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-methylbenzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-methylbenzimidazole-5-carbonitrile?
The canonical SMILES for 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-methylbenzimidazole-5-carbonitrile is Cn1c(C(C(F)(F)F)C(F)(F)F)nc2cc(C#N)ccc21.
What is the InChIKey of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-methylbenzimidazole-5-carbonitrile?
The InChIKey is OHCLHSHDCGARJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F6N3/c1-21-8-3-2-6(5-19)4-7(8)20-10(21)9(11(13,14)15)12(16,17)18/h2-4,9H,1H3.
What are the key properties of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-methylbenzimidazole-5-carbonitrile?
2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-methylbenzimidazole-5-carbonitrile has a molecular weight of 307.20 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-methylbenzimidazole-5-carbonitrile is sourced from PubChem (CID 103311163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).