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

C18H14ClF3O2 — CID 102481794

IUPAC(3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-phenyl-4-(trifluoromethyl)oxetan-2-one
SMILESCC[C@@]1(c2ccccc2)C(=O)O[C@]1(c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C18H14ClF3O2/c1-2-16(12-6-4-3-5-7-12)15(23)24-17(16,18(20,21)22)13-8-10-14(19)11-9-13/h3-11H,2H2,1H3/t16-,17+/m1/s1
InChIKeyDAIDCYRHFSYLPJ-SJORKVTESA-N
MW354.76 g/mol
LogP5.00
Rot. Bonds3

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

(3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-phenyl-4-(trifluoromethyl)oxetan-2-one (PubChem CID 102481794) has the molecular formula C18H14ClF3O2 and a molecular weight of 354.76 g/mol. Its IUPAC name is (3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-phenyl-4-(trifluoromethyl)oxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-phenyl-4-(trifluoromethyl)oxetan-2-one
PubChem CID102481794
Molecular FormulaC18H14ClF3O2
Molecular Weight354.76 g/mol
Exact Mass354.06
IUPAC Name(3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-phenyl-4-(trifluoromethyl)oxetan-2-one
SMILESCC[C@@]1(c2ccccc2)C(=O)O[C@]1(c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C18H14ClF3O2/c1-2-16(12-6-4-3-5-7-12)15(23)24-17(16,18(20,21)22)13-8-10-14(19)11-9-13/h3-11H,2H2,1H3/t16-,17+/m1/s1
InChIKeyDAIDCYRHFSYLPJ-SJORKVTESA-N
XLogP5.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.76
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-phenyl-4-(trifluoromethyl)oxetan-2-one?
The IUPAC name of (3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-phenyl-4-(trifluoromethyl)oxetan-2-one (CID 102481794) is (3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-phenyl-4-(trifluoromethyl)oxetan-2-one.
What is the SMILES notation for (3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-phenyl-4-(trifluoromethyl)oxetan-2-one?
The canonical SMILES for (3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-phenyl-4-(trifluoromethyl)oxetan-2-one is CC[C@@]1(c2ccccc2)C(=O)O[C@]1(c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of (3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-phenyl-4-(trifluoromethyl)oxetan-2-one?
The InChIKey is DAIDCYRHFSYLPJ-SJORKVTESA-N. The full InChI is InChI=1S/C18H14ClF3O2/c1-2-16(12-6-4-3-5-7-12)15(23)24-17(16,18(20,21)22)13-8-10-14(19)11-9-13/h3-11H,2H2,1H3/t16-,17+/m1/s1.
What are the key properties of (3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-phenyl-4-(trifluoromethyl)oxetan-2-one?
(3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-phenyl-4-(trifluoromethyl)oxetan-2-one has a molecular weight of 354.76 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-phenyl-4-(trifluoromethyl)oxetan-2-one is sourced from PubChem (CID 102481794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).