3-butyl-2-(4-fluorophenyl)benzimidazole-5-carbonitrile

C18H16FN3 — CID 44543222

IUPAC3-butyl-2-(4-fluorophenyl)benzimidazole-5-carbonitrile
SMILESCCCCn1c(-c2ccc(F)cc2)nc2ccc(C#N)cc21
InChIInChI=1S/C18H16FN3/c1-2-3-10-22-17-11-13(12-20)4-9-16(17)21-18(22)14-5-7-15(19)8-6-14/h4-9,11H,2-3,10H2,1H3
InChIKeyDNJQRBBKWRVFNS-UHFFFAOYSA-N
MW293.35 g/mol
LogP4.51
Rot. Bonds4

About 3-butyl-2-(4-fluorophenyl)benzimidazole-5-carbonitrile

3-butyl-2-(4-fluorophenyl)benzimidazole-5-carbonitrile (PubChem CID 44543222) has the molecular formula C18H16FN3 and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-butyl-2-(4-fluorophenyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-butyl-2-(4-fluorophenyl)benzimidazole-5-carbonitrile
PubChem CID44543222
Molecular FormulaC18H16FN3
Molecular Weight293.35 g/mol
Exact Mass293.13
IUPAC Name3-butyl-2-(4-fluorophenyl)benzimidazole-5-carbonitrile
SMILESCCCCn1c(-c2ccc(F)cc2)nc2ccc(C#N)cc21
InChIInChI=1S/C18H16FN3/c1-2-3-10-22-17-11-13(12-20)4-9-16(17)21-18(22)14-5-7-15(19)8-6-14/h4-9,11H,2-3,10H2,1H3
InChIKeyDNJQRBBKWRVFNS-UHFFFAOYSA-N
XLogP4.51
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-(4-fluorophenyl)benzimidazole-5-carbonitrile?
The IUPAC name of 3-butyl-2-(4-fluorophenyl)benzimidazole-5-carbonitrile (CID 44543222) is 3-butyl-2-(4-fluorophenyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-butyl-2-(4-fluorophenyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 3-butyl-2-(4-fluorophenyl)benzimidazole-5-carbonitrile is CCCCn1c(-c2ccc(F)cc2)nc2ccc(C#N)cc21.
What is the InChIKey of 3-butyl-2-(4-fluorophenyl)benzimidazole-5-carbonitrile?
The InChIKey is DNJQRBBKWRVFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3/c1-2-3-10-22-17-11-13(12-20)4-9-16(17)21-18(22)14-5-7-15(19)8-6-14/h4-9,11H,2-3,10H2,1H3.
What are the key properties of 3-butyl-2-(4-fluorophenyl)benzimidazole-5-carbonitrile?
3-butyl-2-(4-fluorophenyl)benzimidazole-5-carbonitrile has a molecular weight of 293.35 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-(4-fluorophenyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 44543222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).