2-(3-fluorophenyl)-1-propylbenzimidazole-5-carbonitrile

C17H14FN3 — CID 65040309

IUPAC2-(3-fluorophenyl)-1-propylbenzimidazole-5-carbonitrile
SMILESCCCn1c(-c2cccc(F)c2)nc2cc(C#N)ccc21
InChIInChI=1S/C17H14FN3/c1-2-8-21-16-7-6-12(11-19)9-15(16)20-17(21)13-4-3-5-14(18)10-13/h3-7,9-10H,2,8H2,1H3
InChIKeyMXYSHDJPVMZCIN-UHFFFAOYSA-N
MW279.32 g/mol
LogP4.12
Rot. Bonds3

About 2-(3-fluorophenyl)-1-propylbenzimidazole-5-carbonitrile

2-(3-fluorophenyl)-1-propylbenzimidazole-5-carbonitrile (PubChem CID 65040309) has the molecular formula C17H14FN3 and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-propylbenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-propylbenzimidazole-5-carbonitrile
PubChem CID65040309
Molecular FormulaC17H14FN3
Molecular Weight279.32 g/mol
Exact Mass279.12
IUPAC Name2-(3-fluorophenyl)-1-propylbenzimidazole-5-carbonitrile
SMILESCCCn1c(-c2cccc(F)c2)nc2cc(C#N)ccc21
InChIInChI=1S/C17H14FN3/c1-2-8-21-16-7-6-12(11-19)9-15(16)20-17(21)13-4-3-5-14(18)10-13/h3-7,9-10H,2,8H2,1H3
InChIKeyMXYSHDJPVMZCIN-UHFFFAOYSA-N
XLogP4.12
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-propylbenzimidazole-5-carbonitrile?
The IUPAC name of 2-(3-fluorophenyl)-1-propylbenzimidazole-5-carbonitrile (CID 65040309) is 2-(3-fluorophenyl)-1-propylbenzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(3-fluorophenyl)-1-propylbenzimidazole-5-carbonitrile?
The canonical SMILES for 2-(3-fluorophenyl)-1-propylbenzimidazole-5-carbonitrile is CCCn1c(-c2cccc(F)c2)nc2cc(C#N)ccc21.
What is the InChIKey of 2-(3-fluorophenyl)-1-propylbenzimidazole-5-carbonitrile?
The InChIKey is MXYSHDJPVMZCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3/c1-2-8-21-16-7-6-12(11-19)9-15(16)20-17(21)13-4-3-5-14(18)10-13/h3-7,9-10H,2,8H2,1H3.
What are the key properties of 2-(3-fluorophenyl)-1-propylbenzimidazole-5-carbonitrile?
2-(3-fluorophenyl)-1-propylbenzimidazole-5-carbonitrile has a molecular weight of 279.32 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-propylbenzimidazole-5-carbonitrile is sourced from PubChem (CID 65040309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).