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

C18H15F3O2 — CID 102481789

IUPAC(3S,4S)-3-ethyl-3,4-diphenyl-4-(trifluoromethyl)oxetan-2-one
SMILESCC[C@@]1(c2ccccc2)C(=O)O[C@]1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H15F3O2/c1-2-16(13-9-5-3-6-10-13)15(22)23-17(16,18(19,20)21)14-11-7-4-8-12-14/h3-12H,2H2,1H3/t16-,17+/m1/s1
InChIKeyVGRNLRXRRHEDEO-SJORKVTESA-N
MW320.31 g/mol
LogP4.35
Rot. Bonds3

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

(3S,4S)-3-ethyl-3,4-diphenyl-4-(trifluoromethyl)oxetan-2-one (PubChem CID 102481789) has the molecular formula C18H15F3O2 and a molecular weight of 320.31 g/mol. Its IUPAC name is (3S,4S)-3-ethyl-3,4-diphenyl-4-(trifluoromethyl)oxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-ethyl-3,4-diphenyl-4-(trifluoromethyl)oxetan-2-one
PubChem CID102481789
Molecular FormulaC18H15F3O2
Molecular Weight320.31 g/mol
Exact Mass320.10
IUPAC Name(3S,4S)-3-ethyl-3,4-diphenyl-4-(trifluoromethyl)oxetan-2-one
SMILESCC[C@@]1(c2ccccc2)C(=O)O[C@]1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H15F3O2/c1-2-16(13-9-5-3-6-10-13)15(22)23-17(16,18(19,20)21)14-11-7-4-8-12-14/h3-12H,2H2,1H3/t16-,17+/m1/s1
InChIKeyVGRNLRXRRHEDEO-SJORKVTESA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 54.35
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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Related Compounds

Methyl 2-methyl-5-oxo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate
CID 57394248
Methyl 3-benzyl-2-methyl-5-oxo-2-[3-(trifluoromethyl)phenyl]oxolane-3-carboxylate
CID 66562963
Methyl 2-methyl-5-oxo-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate
CID 118720746
Methyl 2-methyl-5-oxo-2-phenyl-3-[[2-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate
CID 118720747
2,2-dimethyl-6-phenyl-6-(trifluoromethyl)tetrahydro-4H-pyran-4-one
CID 2852508
(+)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetic Anhydride
CID 14984591
4,4-Dibenzyl-3,3-difluorooxetan-2-one
CID 10039731
(3R,5S)-5-methyl-5-phenyl-3-(trifluoromethyl)oxolan-2-one
CID 10586354
(4R,5R)-4,5-diphenyl-5-(trifluoromethyl)oxolan-2-one
CID 24740266
(4R,5S)-4,5-diphenyl-5-(trifluoromethyl)oxolan-2-one
CID 25207990
(3S,4S)-4-(4-chlorophenyl)-3-methyl-3-(4-methylphenyl)-4-(trifluoromethyl)oxetan-2-one
CID 44254461
(3S,4S)-3-ethyl-3-(4-methylphenyl)-4-phenyl-4-(trifluoromethyl)oxetan-2-one
CID 102481790

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-ethyl-3,4-diphenyl-4-(trifluoromethyl)oxetan-2-one?
The IUPAC name of (3S,4S)-3-ethyl-3,4-diphenyl-4-(trifluoromethyl)oxetan-2-one (CID 102481789) is (3S,4S)-3-ethyl-3,4-diphenyl-4-(trifluoromethyl)oxetan-2-one.
What is the SMILES notation for (3S,4S)-3-ethyl-3,4-diphenyl-4-(trifluoromethyl)oxetan-2-one?
The canonical SMILES for (3S,4S)-3-ethyl-3,4-diphenyl-4-(trifluoromethyl)oxetan-2-one is CC[C@@]1(c2ccccc2)C(=O)O[C@]1(c1ccccc1)C(F)(F)F.
What is the InChIKey of (3S,4S)-3-ethyl-3,4-diphenyl-4-(trifluoromethyl)oxetan-2-one?
The InChIKey is VGRNLRXRRHEDEO-SJORKVTESA-N. The full InChI is InChI=1S/C18H15F3O2/c1-2-16(13-9-5-3-6-10-13)15(22)23-17(16,18(19,20)21)14-11-7-4-8-12-14/h3-12H,2H2,1H3/t16-,17+/m1/s1.
What are the key properties of (3S,4S)-3-ethyl-3,4-diphenyl-4-(trifluoromethyl)oxetan-2-one?
(3S,4S)-3-ethyl-3,4-diphenyl-4-(trifluoromethyl)oxetan-2-one has a molecular weight of 320.31 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-ethyl-3,4-diphenyl-4-(trifluoromethyl)oxetan-2-one is sourced from PubChem (CID 102481789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).