(3S)-3-phenacyl-5-(trifluoromethyl)-2,3-dihydroisoindol-1-one

C17H12F3NO2 — CID 164681146

IUPAC(3S)-3-phenacyl-5-(trifluoromethyl)-2,3-dihydroisoindol-1-one
SMILESO=C(C[C@@H]1NC(=O)c2ccc(C(F)(F)F)cc21)c1ccccc1
InChIInChI=1S/C17H12F3NO2/c18-17(19,20)11-6-7-12-13(8-11)14(21-16(12)23)9-15(22)10-4-2-1-3-5-10/h1-8,14H,9H2,(H,21,23)/t14-/m0/s1
InChIKeyHPBLYFAOYUFGNB-AWEZNQCLSA-N
MW319.28 g/mol
LogP3.76
Rot. Bonds3

About (3S)-3-phenacyl-5-(trifluoromethyl)-2,3-dihydroisoindol-1-one

(3S)-3-phenacyl-5-(trifluoromethyl)-2,3-dihydroisoindol-1-one (PubChem CID 164681146) has the molecular formula C17H12F3NO2 and a molecular weight of 319.28 g/mol. Its IUPAC name is (3S)-3-phenacyl-5-(trifluoromethyl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name(3S)-3-phenacyl-5-(trifluoromethyl)-2,3-dihydroisoindol-1-one
PubChem CID164681146
Molecular FormulaC17H12F3NO2
Molecular Weight319.28 g/mol
Exact Mass319.08
IUPAC Name(3S)-3-phenacyl-5-(trifluoromethyl)-2,3-dihydroisoindol-1-one
SMILESO=C(C[C@@H]1NC(=O)c2ccc(C(F)(F)F)cc21)c1ccccc1
InChIInChI=1S/C17H12F3NO2/c18-17(19,20)11-6-7-12-13(8-11)14(21-16(12)23)9-15(22)10-4-2-1-3-5-10/h1-8,14H,9H2,(H,21,23)/t14-/m0/s1
InChIKeyHPBLYFAOYUFGNB-AWEZNQCLSA-N
XLogP3.76
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-3-phenacyl-5-(trifluoromethyl)-2,3-dihydroisoindol-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 (3S)-3-phenacyl-5-(trifluoromethyl)-2,3-dihydroisoindol-1-one?
The IUPAC name of (3S)-3-phenacyl-5-(trifluoromethyl)-2,3-dihydroisoindol-1-one (CID 164681146) is (3S)-3-phenacyl-5-(trifluoromethyl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for (3S)-3-phenacyl-5-(trifluoromethyl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for (3S)-3-phenacyl-5-(trifluoromethyl)-2,3-dihydroisoindol-1-one is O=C(C[C@@H]1NC(=O)c2ccc(C(F)(F)F)cc21)c1ccccc1.
What is the InChIKey of (3S)-3-phenacyl-5-(trifluoromethyl)-2,3-dihydroisoindol-1-one?
The InChIKey is HPBLYFAOYUFGNB-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H12F3NO2/c18-17(19,20)11-6-7-12-13(8-11)14(21-16(12)23)9-15(22)10-4-2-1-3-5-10/h1-8,14H,9H2,(H,21,23)/t14-/m0/s1.
What are the key properties of (3S)-3-phenacyl-5-(trifluoromethyl)-2,3-dihydroisoindol-1-one?
(3S)-3-phenacyl-5-(trifluoromethyl)-2,3-dihydroisoindol-1-one has a molecular weight of 319.28 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-phenacyl-5-(trifluoromethyl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 164681146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).