1-[2-(2-methylimidazol-1-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one

C12H12F3N3O — CID 72927137

IUPAC1-[2-(2-methylimidazol-1-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one
SMILESCc1nccn1CCn1cccc(C(F)(F)F)c1=O
InChIInChI=1S/C12H12F3N3O/c1-9-16-4-6-17(9)7-8-18-5-2-3-10(11(18)19)12(13,14)15/h2-6H,7-8H2,1H3
InChIKeyRRPXVLJVFPVTAB-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.07
Rot. Bonds3

About 1-[2-(2-methylimidazol-1-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one

1-[2-(2-methylimidazol-1-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 72927137) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 1-[2-(2-methylimidazol-1-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2-(2-methylimidazol-1-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one
PubChem CID72927137
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name1-[2-(2-methylimidazol-1-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one
SMILESCc1nccn1CCn1cccc(C(F)(F)F)c1=O
InChIInChI=1S/C12H12F3N3O/c1-9-16-4-6-17(9)7-8-18-5-2-3-10(11(18)19)12(13,14)15/h2-6H,7-8H2,1H3
InChIKeyRRPXVLJVFPVTAB-UHFFFAOYSA-N
XLogP2.07
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylimidazol-1-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2-(2-methylimidazol-1-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one (CID 72927137) is 1-[2-(2-methylimidazol-1-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2-(2-methylimidazol-1-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2-(2-methylimidazol-1-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one is Cc1nccn1CCn1cccc(C(F)(F)F)c1=O.
What is the InChIKey of 1-[2-(2-methylimidazol-1-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one?
The InChIKey is RRPXVLJVFPVTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-9-16-4-6-17(9)7-8-18-5-2-3-10(11(18)19)12(13,14)15/h2-6H,7-8H2,1H3.
What are the key properties of 1-[2-(2-methylimidazol-1-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one?
1-[2-(2-methylimidazol-1-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 271.24 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylimidazol-1-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 72927137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).