(3S,4S)-3-ethyl-3-phenyl-4-(trichloromethyl)oxetan-2-one

C12H11Cl3O2 — CID 122369354

IUPAC(3S,4S)-3-ethyl-3-phenyl-4-(trichloromethyl)oxetan-2-one
SMILESCC[C@@]1(c2ccccc2)C(=O)O[C@@H]1C(Cl)(Cl)Cl
InChIInChI=1S/C12H11Cl3O2/c1-2-11(8-6-4-3-5-7-8)9(12(13,14)15)17-10(11)16/h3-7,9H,2H2,1H3/t9-,11-/m0/s1
InChIKeyHHJMDWJJZUVOIU-ONGXEEELSA-N
MW293.58 g/mol
LogP3.63
Rot. Bonds2

About (3S,4S)-3-ethyl-3-phenyl-4-(trichloromethyl)oxetan-2-one

(3S,4S)-3-ethyl-3-phenyl-4-(trichloromethyl)oxetan-2-one (PubChem CID 122369354) has the molecular formula C12H11Cl3O2 and a molecular weight of 293.58 g/mol. Its IUPAC name is (3S,4S)-3-ethyl-3-phenyl-4-(trichloromethyl)oxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-ethyl-3-phenyl-4-(trichloromethyl)oxetan-2-one
PubChem CID122369354
Molecular FormulaC12H11Cl3O2
Molecular Weight293.58 g/mol
Exact Mass291.98
IUPAC Name(3S,4S)-3-ethyl-3-phenyl-4-(trichloromethyl)oxetan-2-one
SMILESCC[C@@]1(c2ccccc2)C(=O)O[C@@H]1C(Cl)(Cl)Cl
InChIInChI=1S/C12H11Cl3O2/c1-2-11(8-6-4-3-5-7-8)9(12(13,14)15)17-10(11)16/h3-7,9H,2H2,1H3/t9-,11-/m0/s1
InChIKeyHHJMDWJJZUVOIU-ONGXEEELSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.58
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

Analyze (3S,4S)-3-ethyl-3-phenyl-4-(trichloromethyl)oxetan-2-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,4S)-3-ethyl-3-phenyl-4-(trichloromethyl)oxetan-2-one?
The IUPAC name of (3S,4S)-3-ethyl-3-phenyl-4-(trichloromethyl)oxetan-2-one (CID 122369354) is (3S,4S)-3-ethyl-3-phenyl-4-(trichloromethyl)oxetan-2-one.
What is the SMILES notation for (3S,4S)-3-ethyl-3-phenyl-4-(trichloromethyl)oxetan-2-one?
The canonical SMILES for (3S,4S)-3-ethyl-3-phenyl-4-(trichloromethyl)oxetan-2-one is CC[C@@]1(c2ccccc2)C(=O)O[C@@H]1C(Cl)(Cl)Cl.
What is the InChIKey of (3S,4S)-3-ethyl-3-phenyl-4-(trichloromethyl)oxetan-2-one?
The InChIKey is HHJMDWJJZUVOIU-ONGXEEELSA-N. The full InChI is InChI=1S/C12H11Cl3O2/c1-2-11(8-6-4-3-5-7-8)9(12(13,14)15)17-10(11)16/h3-7,9H,2H2,1H3/t9-,11-/m0/s1.
What are the key properties of (3S,4S)-3-ethyl-3-phenyl-4-(trichloromethyl)oxetan-2-one?
(3S,4S)-3-ethyl-3-phenyl-4-(trichloromethyl)oxetan-2-one has a molecular weight of 293.58 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-ethyl-3-phenyl-4-(trichloromethyl)oxetan-2-one is sourced from PubChem (CID 122369354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).