4-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzonitrile

C16H12FN3 — CID 43657383

IUPAC4-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzonitrile
SMILESCc1cc2ncn(-c3ccc(C#N)cc3F)c2cc1C
InChIInChI=1S/C16H12FN3/c1-10-5-14-16(6-11(10)2)20(9-19-14)15-4-3-12(8-18)7-13(15)17/h3-7,9H,1-2H3
InChIKeyOIBOQCUKKRLTCJ-UHFFFAOYSA-N
MW265.29 g/mol
LogP3.65
Rot. Bonds1

About 4-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzonitrile

4-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzonitrile (PubChem CID 43657383) has the molecular formula C16H12FN3 and a molecular weight of 265.29 g/mol. Its IUPAC name is 4-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzonitrile
PubChem CID43657383
Molecular FormulaC16H12FN3
Molecular Weight265.29 g/mol
Exact Mass265.10
IUPAC Name4-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzonitrile
SMILESCc1cc2ncn(-c3ccc(C#N)cc3F)c2cc1C
InChIInChI=1S/C16H12FN3/c1-10-5-14-16(6-11(10)2)20(9-19-14)15-4-3-12(8-18)7-13(15)17/h3-7,9H,1-2H3
InChIKeyOIBOQCUKKRLTCJ-UHFFFAOYSA-N
XLogP3.65
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5,6-dimethylbenzimidazol-1-yl)-5-fluorobenzonitrile
CID 63667851
5-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzonitrile
CID 114890912
3-(3,4-dimethylphenyl)benzimidazole-5-carbonitrile
CID 122422823
1-(2,6-difluorophenyl)benzimidazole-5-carbonitrile
CID 171652040
3,4-bis(benzimidazol-1-yl)benzonitrile
CID 122546288
4-bromo-2-(5,6-dimethylbenzimidazol-1-yl)-5-fluoroaniline
CID 116736349
[5-chloro-2-(5,6-dimethylbenzimidazol-1-yl)phenyl]methanamine
CID 62492660
1-(5-fluoropyrimidin-2-yl)-5,6-dimethylbenzimidazole
CID 134862242
4-(benzimidazol-1-yl)-3-(trifluoromethyl)benzonitrile
CID 138526953
1-[3,5-bis(5,6-dimethylbenzimidazol-1-yl)-2,4,6-trimethylphenyl]-5,6-dimethylbenzimidazole
CID 122202423
1-[2-chloro-4-(chloromethyl)phenyl]-5,6-dimethylbenzimidazole
CID 81152281
1-[4-(bromomethyl)-2-chlorophenyl]-5,6-dimethylbenzimidazole
CID 107085713

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzonitrile?
The IUPAC name of 4-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzonitrile (CID 43657383) is 4-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzonitrile?
The canonical SMILES for 4-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzonitrile is Cc1cc2ncn(-c3ccc(C#N)cc3F)c2cc1C.
What is the InChIKey of 4-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzonitrile?
The InChIKey is OIBOQCUKKRLTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3/c1-10-5-14-16(6-11(10)2)20(9-19-14)15-4-3-12(8-18)7-13(15)17/h3-7,9H,1-2H3.
What are the key properties of 4-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzonitrile?
4-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzonitrile has a molecular weight of 265.29 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzonitrile is sourced from PubChem (CID 43657383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).