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

C17H13F3O2 — CID 102481792

IUPAC(3S,4S)-3-methyl-3,4-diphenyl-4-(trifluoromethyl)oxetan-2-one
SMILESC[C@@]1(c2ccccc2)C(=O)O[C@]1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H13F3O2/c1-15(12-8-4-2-5-9-12)14(21)22-16(15,17(18,19)20)13-10-6-3-7-11-13/h2-11H,1H3/t15-,16+/m1/s1
InChIKeyXOLZUKDUZAUKOJ-CVEARBPZSA-N
MW306.28 g/mol
LogP3.96
Rot. Bonds2

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

(3S,4S)-3-methyl-3,4-diphenyl-4-(trifluoromethyl)oxetan-2-one (PubChem CID 102481792) has the molecular formula C17H13F3O2 and a molecular weight of 306.28 g/mol. Its IUPAC name is (3S,4S)-3-methyl-3,4-diphenyl-4-(trifluoromethyl)oxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-methyl-3,4-diphenyl-4-(trifluoromethyl)oxetan-2-one
PubChem CID102481792
Molecular FormulaC17H13F3O2
Molecular Weight306.28 g/mol
Exact Mass306.09
IUPAC Name(3S,4S)-3-methyl-3,4-diphenyl-4-(trifluoromethyl)oxetan-2-one
SMILESC[C@@]1(c2ccccc2)C(=O)O[C@]1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H13F3O2/c1-15(12-8-4-2-5-9-12)14(21)22-16(15,17(18,19)20)13-10-6-3-7-11-13/h2-11H,1H3/t15-,16+/m1/s1
InChIKeyXOLZUKDUZAUKOJ-CVEARBPZSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 53.96
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)-3-methyl-3,4-diphenyl-4-(trifluoromethyl)oxetan-2-one?
The IUPAC name of (3S,4S)-3-methyl-3,4-diphenyl-4-(trifluoromethyl)oxetan-2-one (CID 102481792) is (3S,4S)-3-methyl-3,4-diphenyl-4-(trifluoromethyl)oxetan-2-one.
What is the SMILES notation for (3S,4S)-3-methyl-3,4-diphenyl-4-(trifluoromethyl)oxetan-2-one?
The canonical SMILES for (3S,4S)-3-methyl-3,4-diphenyl-4-(trifluoromethyl)oxetan-2-one is C[C@@]1(c2ccccc2)C(=O)O[C@]1(c1ccccc1)C(F)(F)F.
What is the InChIKey of (3S,4S)-3-methyl-3,4-diphenyl-4-(trifluoromethyl)oxetan-2-one?
The InChIKey is XOLZUKDUZAUKOJ-CVEARBPZSA-N. The full InChI is InChI=1S/C17H13F3O2/c1-15(12-8-4-2-5-9-12)14(21)22-16(15,17(18,19)20)13-10-6-3-7-11-13/h2-11H,1H3/t15-,16+/m1/s1.
What are the key properties of (3S,4S)-3-methyl-3,4-diphenyl-4-(trifluoromethyl)oxetan-2-one?
(3S,4S)-3-methyl-3,4-diphenyl-4-(trifluoromethyl)oxetan-2-one has a molecular weight of 306.28 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methyl-3,4-diphenyl-4-(trifluoromethyl)oxetan-2-one is sourced from PubChem (CID 102481792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).