2-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3,3,3-trifluoropropanenitrile

C13H12F3N3 — CID 103368065

IUPAC2-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3,3,3-trifluoropropanenitrile
SMILESCc1cc2ncn(CC(C#N)C(F)(F)F)c2cc1C
InChIInChI=1S/C13H12F3N3/c1-8-3-11-12(4-9(8)2)19(7-18-11)6-10(5-17)13(14,15)16/h3-4,7,10H,6H2,1-2H3
InChIKeyQUAKETSCZKKIRK-UHFFFAOYSA-N
MW267.25 g/mol
LogP3.36
Rot. Bonds2

About 2-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3,3,3-trifluoropropanenitrile

2-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103368065) has the molecular formula C13H12F3N3 and a molecular weight of 267.25 g/mol. Its IUPAC name is 2-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3,3,3-trifluoropropanenitrile
PubChem CID103368065
Molecular FormulaC13H12F3N3
Molecular Weight267.25 g/mol
Exact Mass267.10
IUPAC Name2-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3,3,3-trifluoropropanenitrile
SMILESCc1cc2ncn(CC(C#N)C(F)(F)F)c2cc1C
InChIInChI=1S/C13H12F3N3/c1-8-3-11-12(4-9(8)2)19(7-18-11)6-10(5-17)13(14,15)16/h3-4,7,10H,6H2,1-2H3
InChIKeyQUAKETSCZKKIRK-UHFFFAOYSA-N
XLogP3.36
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3,3,3-trifluoropropanenitrile (CID 103368065) is 2-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3,3,3-trifluoropropanenitrile is Cc1cc2ncn(CC(C#N)C(F)(F)F)c2cc1C.
What is the InChIKey of 2-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is QUAKETSCZKKIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3/c1-8-3-11-12(4-9(8)2)19(7-18-11)6-10(5-17)13(14,15)16/h3-4,7,10H,6H2,1-2H3.
What are the key properties of 2-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3,3,3-trifluoropropanenitrile?
2-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 267.25 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103368065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).