4-[5,6-difluoro-2-(2-fluorophenyl)benzimidazol-1-yl]butanenitrile

C17H12F3N3 — CID 94757427

IUPAC4-[5,6-difluoro-2-(2-fluorophenyl)benzimidazol-1-yl]butanenitrile
SMILESN#CCCCn1c(-c2ccccc2F)nc2cc(F)c(F)cc21
InChIInChI=1S/C17H12F3N3/c18-12-6-2-1-5-11(12)17-22-15-9-13(19)14(20)10-16(15)23(17)8-4-3-7-21/h1-2,5-6,9-10H,3-4,8H2
InChIKeyYCTZUCDADAFXCQ-UHFFFAOYSA-N
MW315.30 g/mol
LogP4.42
Rot. Bonds4

About 4-[5,6-difluoro-2-(2-fluorophenyl)benzimidazol-1-yl]butanenitrile

4-[5,6-difluoro-2-(2-fluorophenyl)benzimidazol-1-yl]butanenitrile (PubChem CID 94757427) has the molecular formula C17H12F3N3 and a molecular weight of 315.30 g/mol. Its IUPAC name is 4-[5,6-difluoro-2-(2-fluorophenyl)benzimidazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[5,6-difluoro-2-(2-fluorophenyl)benzimidazol-1-yl]butanenitrile
PubChem CID94757427
Molecular FormulaC17H12F3N3
Molecular Weight315.30 g/mol
Exact Mass315.10
IUPAC Name4-[5,6-difluoro-2-(2-fluorophenyl)benzimidazol-1-yl]butanenitrile
SMILESN#CCCCn1c(-c2ccccc2F)nc2cc(F)c(F)cc21
InChIInChI=1S/C17H12F3N3/c18-12-6-2-1-5-11(12)17-22-15-9-13(19)14(20)10-16(15)23(17)8-4-3-7-21/h1-2,5-6,9-10H,3-4,8H2
InChIKeyYCTZUCDADAFXCQ-UHFFFAOYSA-N
XLogP4.42
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 54.42
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-[5,6-difluoro-2-(2-fluorophenyl)benzimidazol-1-yl]butanenitrile?
The IUPAC name of 4-[5,6-difluoro-2-(2-fluorophenyl)benzimidazol-1-yl]butanenitrile (CID 94757427) is 4-[5,6-difluoro-2-(2-fluorophenyl)benzimidazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[5,6-difluoro-2-(2-fluorophenyl)benzimidazol-1-yl]butanenitrile?
The canonical SMILES for 4-[5,6-difluoro-2-(2-fluorophenyl)benzimidazol-1-yl]butanenitrile is N#CCCCn1c(-c2ccccc2F)nc2cc(F)c(F)cc21.
What is the InChIKey of 4-[5,6-difluoro-2-(2-fluorophenyl)benzimidazol-1-yl]butanenitrile?
The InChIKey is YCTZUCDADAFXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3/c18-12-6-2-1-5-11(12)17-22-15-9-13(19)14(20)10-16(15)23(17)8-4-3-7-21/h1-2,5-6,9-10H,3-4,8H2.
What are the key properties of 4-[5,6-difluoro-2-(2-fluorophenyl)benzimidazol-1-yl]butanenitrile?
4-[5,6-difluoro-2-(2-fluorophenyl)benzimidazol-1-yl]butanenitrile has a molecular weight of 315.30 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,6-difluoro-2-(2-fluorophenyl)benzimidazol-1-yl]butanenitrile is sourced from PubChem (CID 94757427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).