2-[2-(3-fluorophenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile

C17H14FN3O2 — CID 94748447

IUPAC2-[2-(3-fluorophenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile
SMILESCOc1cc2nc(-c3cccc(F)c3)n(CC#N)c2cc1OC
InChIInChI=1S/C17H14FN3O2/c1-22-15-9-13-14(10-16(15)23-2)21(7-6-19)17(20-13)11-4-3-5-12(18)8-11/h3-5,8-10H,7H2,1-2H3
InChIKeyBNJCHIKFRTUVPE-UHFFFAOYSA-N
MW311.32 g/mol
LogP3.38
Rot. Bonds4

About 2-[2-(3-fluorophenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile

2-[2-(3-fluorophenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile (PubChem CID 94748447) has the molecular formula C17H14FN3O2 and a molecular weight of 311.32 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile
PubChem CID94748447
Molecular FormulaC17H14FN3O2
Molecular Weight311.32 g/mol
Exact Mass311.11
IUPAC Name2-[2-(3-fluorophenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile
SMILESCOc1cc2nc(-c3cccc(F)c3)n(CC#N)c2cc1OC
InChIInChI=1S/C17H14FN3O2/c1-22-15-9-13-14(10-16(15)23-2)21(7-6-19)17(20-13)11-4-3-5-12(18)8-11/h3-5,8-10H,7H2,1-2H3
InChIKeyBNJCHIKFRTUVPE-UHFFFAOYSA-N
XLogP3.38
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile?
The IUPAC name of 2-[2-(3-fluorophenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile (CID 94748447) is 2-[2-(3-fluorophenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[2-(3-fluorophenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile?
The canonical SMILES for 2-[2-(3-fluorophenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile is COc1cc2nc(-c3cccc(F)c3)n(CC#N)c2cc1OC.
What is the InChIKey of 2-[2-(3-fluorophenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile?
The InChIKey is BNJCHIKFRTUVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2/c1-22-15-9-13-14(10-16(15)23-2)21(7-6-19)17(20-13)11-4-3-5-12(18)8-11/h3-5,8-10H,7H2,1-2H3.
What are the key properties of 2-[2-(3-fluorophenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile?
2-[2-(3-fluorophenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile has a molecular weight of 311.32 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile is sourced from PubChem (CID 94748447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).