4-[2-(3,4-difluorophenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile

C19H17F2N3 — CID 82150475

IUPAC4-[2-(3,4-difluorophenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile
SMILESCc1cc2nc(-c3ccc(F)c(F)c3)n(CCCC#N)c2cc1C
InChIInChI=1S/C19H17F2N3/c1-12-9-17-18(10-13(12)2)24(8-4-3-7-22)19(23-17)14-5-6-15(20)16(21)11-14/h5-6,9-11H,3-4,8H2,1-2H3
InChIKeyNFWVOCZAOSTEKG-UHFFFAOYSA-N
MW325.36 g/mol
LogP4.90
Rot. Bonds4

About 4-[2-(3,4-difluorophenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile

4-[2-(3,4-difluorophenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile (PubChem CID 82150475) has the molecular formula C19H17F2N3 and a molecular weight of 325.36 g/mol. Its IUPAC name is 4-[2-(3,4-difluorophenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[2-(3,4-difluorophenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile
PubChem CID82150475
Molecular FormulaC19H17F2N3
Molecular Weight325.36 g/mol
Exact Mass325.14
IUPAC Name4-[2-(3,4-difluorophenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile
SMILESCc1cc2nc(-c3ccc(F)c(F)c3)n(CCCC#N)c2cc1C
InChIInChI=1S/C19H17F2N3/c1-12-9-17-18(10-13(12)2)24(8-4-3-7-22)19(23-17)14-5-6-15(20)16(21)11-14/h5-6,9-11H,3-4,8H2,1-2H3
InChIKeyNFWVOCZAOSTEKG-UHFFFAOYSA-N
XLogP4.90
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-difluorophenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile?
The IUPAC name of 4-[2-(3,4-difluorophenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile (CID 82150475) is 4-[2-(3,4-difluorophenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[2-(3,4-difluorophenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile?
The canonical SMILES for 4-[2-(3,4-difluorophenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile is Cc1cc2nc(-c3ccc(F)c(F)c3)n(CCCC#N)c2cc1C.
What is the InChIKey of 4-[2-(3,4-difluorophenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile?
The InChIKey is NFWVOCZAOSTEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3/c1-12-9-17-18(10-13(12)2)24(8-4-3-7-22)19(23-17)14-5-6-15(20)16(21)11-14/h5-6,9-11H,3-4,8H2,1-2H3.
What are the key properties of 4-[2-(3,4-difluorophenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile?
4-[2-(3,4-difluorophenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile has a molecular weight of 325.36 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-difluorophenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile is sourced from PubChem (CID 82150475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).