U4D
- Molecular formula
- C6 H4 F3 N O
- Molecular weight (g/mol)
- 163.1
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 5-(trifluoromethyl)pyridin-2-one
- SMILES
- c1cc(ncc1C(F)(F)F)O
- Isomeric SMILES
- c1cc(ncc1C(F)(F)F)O
- InChI
- InChI=1S/C6H4F3NO/c7-6(8,9)4-1-2-5(11)10-3-4/h1-3H,(H,10,11)
- InChIKey
- BYRJSCNPUHYZQE-UHFFFAOYSA-N
- CAS
- 33252-63-0
Chemical & physical properties
- HBA
- 2
- HBD
- 1
- TPSA (Ų)
- 33.12
- cLogP
- 1.81
- Chiral atoms
- 0
- Molar refractivity
- 30.9
- Rings
- 1
- Aromatic rings
- 1
- Fraction Csp³
- 0.17
- Formal charge
- 0
Calculated properties
QED0.632
NPScore-0.682232839
SAScore5.659842026