4-[(2-tert-butyl-5,6-difluorobenzimidazol-1-yl)methyl]benzonitrile

C19H17F2N3 — CID 82149265

IUPAC4-[(2-tert-butyl-5,6-difluorobenzimidazol-1-yl)methyl]benzonitrile
SMILESCC(C)(C)c1nc2cc(F)c(F)cc2n1Cc1ccc(C#N)cc1
InChIInChI=1S/C19H17F2N3/c1-19(2,3)18-23-16-8-14(20)15(21)9-17(16)24(18)11-13-6-4-12(10-22)5-7-13/h4-9H,11H2,1-3H3
InChIKeyDAYQCAMESJSBRO-UHFFFAOYSA-N
MW325.36 g/mol
LogP4.53
Rot. Bonds2

About 4-[(2-tert-butyl-5,6-difluorobenzimidazol-1-yl)methyl]benzonitrile

4-[(2-tert-butyl-5,6-difluorobenzimidazol-1-yl)methyl]benzonitrile (PubChem CID 82149265) has the molecular formula C19H17F2N3 and a molecular weight of 325.36 g/mol. Its IUPAC name is 4-[(2-tert-butyl-5,6-difluorobenzimidazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-tert-butyl-5,6-difluorobenzimidazol-1-yl)methyl]benzonitrile
PubChem CID82149265
Molecular FormulaC19H17F2N3
Molecular Weight325.36 g/mol
Exact Mass325.14
IUPAC Name4-[(2-tert-butyl-5,6-difluorobenzimidazol-1-yl)methyl]benzonitrile
SMILESCC(C)(C)c1nc2cc(F)c(F)cc2n1Cc1ccc(C#N)cc1
InChIInChI=1S/C19H17F2N3/c1-19(2,3)18-23-16-8-14(20)15(21)9-17(16)24(18)11-13-6-4-12(10-22)5-7-13/h4-9H,11H2,1-3H3
InChIKeyDAYQCAMESJSBRO-UHFFFAOYSA-N
XLogP4.53
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[5,6-difluoro-2-(2-methylpropyl)benzimidazol-1-yl]methyl]benzonitrile
CID 82149266
4-[(2-tert-butyl-6-methylimidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile
CID 82150679
4-[(5,6-dichloro-2-ethylbenzimidazol-1-yl)methyl]benzonitrile
CID 39158119
4-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile
CID 82147114
4-[(5,6-dichloro-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile
CID 39158131
4-[(2-amino-5,6-dimethylbenzimidazol-1-yl)methyl]benzonitrile
CID 82359067
2-(chloromethyl)-3-[(4-fluorophenyl)methyl]benzimidazole-5-carbonitrile
CID 104715292
2-amino-3-[(3,4-difluorophenyl)methyl]benzimidazole-5-carbonitrile
CID 104714940
2-tert-butyl-1-methylbenzimidazole-5-carbonitrile
CID 65034926
4-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]benzonitrile
CID 39158183
4-[[5-ethyl-2-(hydroxymethyl)benzimidazol-1-yl]methyl]benzonitrile
CID 82333781
[4-[[5,6-difluoro-2-(methoxymethyl)benzimidazol-1-yl]methyl]phenyl]methanamine
CID 94756849

Frequently Asked Questions

What is the IUPAC name of 4-[(2-tert-butyl-5,6-difluorobenzimidazol-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(2-tert-butyl-5,6-difluorobenzimidazol-1-yl)methyl]benzonitrile (CID 82149265) is 4-[(2-tert-butyl-5,6-difluorobenzimidazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(2-tert-butyl-5,6-difluorobenzimidazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(2-tert-butyl-5,6-difluorobenzimidazol-1-yl)methyl]benzonitrile is CC(C)(C)c1nc2cc(F)c(F)cc2n1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[(2-tert-butyl-5,6-difluorobenzimidazol-1-yl)methyl]benzonitrile?
The InChIKey is DAYQCAMESJSBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3/c1-19(2,3)18-23-16-8-14(20)15(21)9-17(16)24(18)11-13-6-4-12(10-22)5-7-13/h4-9H,11H2,1-3H3.
What are the key properties of 4-[(2-tert-butyl-5,6-difluorobenzimidazol-1-yl)methyl]benzonitrile?
4-[(2-tert-butyl-5,6-difluorobenzimidazol-1-yl)methyl]benzonitrile has a molecular weight of 325.36 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-tert-butyl-5,6-difluorobenzimidazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 82149265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).