3-[4-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one

C16H10F3NO — CID 69179510

IUPAC3-[4-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one
SMILESO=C1N=C(c2ccc(C(F)(F)F)cc2)Cc2ccccc21
InChIInChI=1S/C16H10F3NO/c17-16(18,19)12-7-5-10(6-8-12)14-9-11-3-1-2-4-13(11)15(21)20-14/h1-8H,9H2
InChIKeyODHYHJBKVNRXRQ-UHFFFAOYSA-N
MW289.26 g/mol
LogP3.89
Rot. Bonds1

About 3-[4-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one

3-[4-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one (PubChem CID 69179510) has the molecular formula C16H10F3NO and a molecular weight of 289.26 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one
PubChem CID69179510
Molecular FormulaC16H10F3NO
Molecular Weight289.26 g/mol
Exact Mass289.07
IUPAC Name3-[4-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one
SMILESO=C1N=C(c2ccc(C(F)(F)F)cc2)Cc2ccccc21
InChIInChI=1S/C16H10F3NO/c17-16(18,19)12-7-5-10(6-8-12)14-9-11-3-1-2-4-13(11)15(21)20-14/h1-8H,9H2
InChIKeyODHYHJBKVNRXRQ-UHFFFAOYSA-N
XLogP3.89
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-[4-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one?
The IUPAC name of 3-[4-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one (CID 69179510) is 3-[4-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one.
What is the SMILES notation for 3-[4-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one?
The canonical SMILES for 3-[4-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one is O=C1N=C(c2ccc(C(F)(F)F)cc2)Cc2ccccc21.
What is the InChIKey of 3-[4-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one?
The InChIKey is ODHYHJBKVNRXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO/c17-16(18,19)12-7-5-10(6-8-12)14-9-11-3-1-2-4-13(11)15(21)20-14/h1-8H,9H2.
What are the key properties of 3-[4-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one?
3-[4-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one has a molecular weight of 289.26 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one is sourced from PubChem (CID 69179510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).