(2R,3S)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid

C10H7F3O3 — CID 15205306

IUPAC(2R,3S)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid
SMILESO=C(O)[C@@H]1O[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H7F3O3/c11-10(12,13)6-3-1-5(2-4-6)7-8(16-7)9(14)15/h1-4,7-8H,(H,14,15)/t7-,8+/m0/s1
InChIKeyZDLLJVUVFZWVIE-JGVFFNPUSA-N
MW232.16 g/mol
LogP2.23
Rot. Bonds2

About (2R,3S)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid

(2R,3S)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid (PubChem CID 15205306) has the molecular formula C10H7F3O3 and a molecular weight of 232.16 g/mol. Its IUPAC name is (2R,3S)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid
PubChem CID15205306
Molecular FormulaC10H7F3O3
Molecular Weight232.16 g/mol
Exact Mass232.03
IUPAC Name(2R,3S)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid
SMILESO=C(O)[C@@H]1O[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H7F3O3/c11-10(12,13)6-3-1-5(2-4-6)7-8(16-7)9(14)15/h1-4,7-8H,(H,14,15)/t7-,8+/m0/s1
InChIKeyZDLLJVUVFZWVIE-JGVFFNPUSA-N
XLogP2.23
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.16
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2R,3S)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid 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

phenyl-[(2S,3R)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]methanone
CID 16753146
(2S,3S)-3-phenyloxirane-2-carboxylic acid
CID 906621
ethyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylate
CID 102056771
CID 131880928
CID 131880928
3-(4-methylphenyl)oxirane-2-carboxylic acid
CID 15225103
ethyl (2R,4S,5R)-2,5-bis[4-(trifluoromethyl)phenyl]-1,3-dioxolane-4-carboxylate
CID 23239561
[(2R,3S)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]methanol
CID 162540634
2,2,2-trifluoro-1-[(2S,3R)-3-(4-fluorophenyl)oxiran-2-yl]ethanone
CID 135060222
(3-phenyloxiran-2-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 138963219
4-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]morpholine-3-carboxylic acid
CID 115062318
(5R)-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 59367308
[(2S,3R)-3-[4-[(2S,3S)-3-benzoyloxiran-2-yl]phenyl]oxiran-2-yl]-phenylmethanone
CID 135504692

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid?
The IUPAC name of (2R,3S)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid (CID 15205306) is (2R,3S)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid?
The canonical SMILES for (2R,3S)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid is O=C(O)[C@@H]1O[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2R,3S)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid?
The InChIKey is ZDLLJVUVFZWVIE-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H7F3O3/c11-10(12,13)6-3-1-5(2-4-6)7-8(16-7)9(14)15/h1-4,7-8H,(H,14,15)/t7-,8+/m0/s1.
What are the key properties of (2R,3S)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid?
(2R,3S)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid has a molecular weight of 232.16 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid is sourced from PubChem (CID 15205306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).