(3S)-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one

C16H11F3O2 — CID 134845951

IUPAC(3S)-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one
SMILESO=C1O[C@@](c2ccccc2)(C(F)(F)F)Cc2ccccc21
InChIInChI=1S/C16H11F3O2/c17-16(18,19)15(12-7-2-1-3-8-12)10-11-6-4-5-9-13(11)14(20)21-15/h1-9H,10H2/t15-/m0/s1
InChIKeyUYKUJZLJXQRKAB-HNNXBMFYSA-N
MW292.26 g/mol
LogP3.86
Rot. Bonds1

About (3S)-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one

(3S)-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one (PubChem CID 134845951) has the molecular formula C16H11F3O2 and a molecular weight of 292.26 g/mol. Its IUPAC name is (3S)-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one.

Molecular Properties

Compound Name(3S)-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one
PubChem CID134845951
Molecular FormulaC16H11F3O2
Molecular Weight292.26 g/mol
Exact Mass292.07
IUPAC Name(3S)-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one
SMILESO=C1O[C@@](c2ccccc2)(C(F)(F)F)Cc2ccccc21
InChIInChI=1S/C16H11F3O2/c17-16(18,19)15(12-7-2-1-3-8-12)10-11-6-4-5-9-13(11)14(20)21-15/h1-9H,10H2/t15-/m0/s1
InChIKeyUYKUJZLJXQRKAB-HNNXBMFYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S)-3-phenyl-3-(trifluoromethyl)-4H-isochromen-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

Related Compounds

(2R)-2,4-diphenyl-2-(trifluoromethyl)-3H-pyran-6-one
CID 102487045
(6R)-2,2-dimethyl-6-phenyl-6-(trifluoromethyl)oxan-4-one
CID 743265
5-phenyl-5-(trifluoromethyl)-1,3-oxazolidin-2-one
CID 69403978
2,2-bis(trifluoromethyl)-3H-inden-1-one
CID 10015841
3-methyl-3-(4-methylphenyl)-4H-isochromen-1-one
CID 175365018
4-methyl-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one
CID 154720302
spiro[4H-isochromene-3,4'-piperidine]-1-one;hydrochloride
CID 12704137
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846
3,3-bis(trifluoromethyl)-2-benzofuran-1-one
CID 15146487
2-[difluoro(iodo)methyl]-2-methyl-3H-inden-1-one
CID 46831315
5-iodo-2-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]-3H-1-benzofuran
CID 90390724
3-ethenyl-3-(4-methylpent-3-enyl)-4H-isochromen-1-one
CID 102417197

Frequently Asked Questions

What is the IUPAC name of (3S)-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one?
The IUPAC name of (3S)-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one (CID 134845951) is (3S)-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one.
What is the SMILES notation for (3S)-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one?
The canonical SMILES for (3S)-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one is O=C1O[C@@](c2ccccc2)(C(F)(F)F)Cc2ccccc21.
What is the InChIKey of (3S)-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one?
The InChIKey is UYKUJZLJXQRKAB-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H11F3O2/c17-16(18,19)15(12-7-2-1-3-8-12)10-11-6-4-5-9-13(11)14(20)21-15/h1-9H,10H2/t15-/m0/s1.
What are the key properties of (3S)-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one?
(3S)-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one has a molecular weight of 292.26 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one is sourced from PubChem (CID 134845951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).