3-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1H-pyridin-4-one

C13H12F3N3O — CID 136813000

IUPAC3-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1H-pyridin-4-one
SMILESO=c1cc[nH]cc1-c1nc2c([nH]1)CC(C(F)(F)F)CC2
InChIInChI=1S/C13H12F3N3O/c14-13(15,16)7-1-2-9-10(5-7)19-12(18-9)8-6-17-4-3-11(8)20/h3-4,6-7H,1-2,5H2,(H,17,20)(H,18,19)
InChIKeyJUMHWBARUOGQJY-UHFFFAOYSA-N
MW283.25 g/mol
LogP2.43
Rot. Bonds1

About 3-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1H-pyridin-4-one

3-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1H-pyridin-4-one (PubChem CID 136813000) has the molecular formula C13H12F3N3O and a molecular weight of 283.25 g/mol. Its IUPAC name is 3-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1H-pyridin-4-one.

Molecular Properties

Compound Name3-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1H-pyridin-4-one
PubChem CID136813000
Molecular FormulaC13H12F3N3O
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Name3-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1H-pyridin-4-one
SMILESO=c1cc[nH]cc1-c1nc2c([nH]1)CC(C(F)(F)F)CC2
InChIInChI=1S/C13H12F3N3O/c14-13(15,16)7-1-2-9-10(5-7)19-12(18-9)8-6-17-4-3-11(8)20/h3-4,6-7H,1-2,5H2,(H,17,20)(H,18,19)
InChIKeyJUMHWBARUOGQJY-UHFFFAOYSA-N
XLogP2.43
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1H-pyridin-4-one?
The IUPAC name of 3-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1H-pyridin-4-one (CID 136813000) is 3-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1H-pyridin-4-one.
What is the SMILES notation for 3-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1H-pyridin-4-one?
The canonical SMILES for 3-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1H-pyridin-4-one is O=c1cc[nH]cc1-c1nc2c([nH]1)CC(C(F)(F)F)CC2.
What is the InChIKey of 3-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1H-pyridin-4-one?
The InChIKey is JUMHWBARUOGQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O/c14-13(15,16)7-1-2-9-10(5-7)19-12(18-9)8-6-17-4-3-11(8)20/h3-4,6-7H,1-2,5H2,(H,17,20)(H,18,19).
What are the key properties of 3-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1H-pyridin-4-one?
3-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1H-pyridin-4-one has a molecular weight of 283.25 g/mol, XLogP of 2.43, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1H-pyridin-4-one is sourced from PubChem (CID 136813000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).