(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'}

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Related Compounds

(3R,4S)-3-ethyl-3-phenyl-4-(trichloromethyl)oxetan-2-one
CID 122369347
cis-(2S,3R)-3-cyclohexyl-2-ethyl-2-phenylcyclobutan-1-one
CID 135023929
(3S,4R)-3-ethyl-3-(4-fluorophenyl)-4-pyridin-2-yloxetan-2-one
CID 71662655
3-butyl-4-methyl-3-phenyloxan-2-one
CID 70111005
chloromethane;3,3-diphenyl-5-(pyrazol-1-ylmethyl)oxolan-2-one;hydrate
CID 67925219
4-methyl-3,3-diphenyloxetan-2-one
CID 87128562
5,5-diethyl-3,3-diphenyloxolane-2,4-dione
CID 17399151
4,4-diphenyl-2-propyl-1,3-oxathiolan-5-one
CID 596985
5,5-dichloro-3-hydroxy-2-methyl-2-phenyl-4-(trichloromethyl)-1,3-oxazinan-6-one
CID 21322128
1,4-dioxane;bis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione)
CID 139042175
tetrakis(1,4-dioxane);tetrakis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione)
CID 139042176
1,3-bis[tert-butyl(dimethyl)silyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
CID 91744808

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).