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

C18H15F3O2 — CID 102481793

IUPAC(3S,4S)-3-methyl-3-(4-methylphenyl)-4-phenyl-4-(trifluoromethyl)oxetan-2-one
SMILESCc1ccc([C@]2(C)C(=O)O[C@]2(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C18H15F3O2/c1-12-8-10-13(11-9-12)16(2)15(22)23-17(16,18(19,20)21)14-6-4-3-5-7-14/h3-11H,1-2H3/t16-,17+/m1/s1
InChIKeyQYZZNXDYWPDTGK-SJORKVTESA-N
MW320.31 g/mol
LogP4.27
Rot. Bonds2

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

(3S,4S)-3-methyl-3-(4-methylphenyl)-4-phenyl-4-(trifluoromethyl)oxetan-2-one (PubChem CID 102481793) has the molecular formula C18H15F3O2 and a molecular weight of 320.31 g/mol. Its IUPAC name is (3S,4S)-3-methyl-3-(4-methylphenyl)-4-phenyl-4-(trifluoromethyl)oxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-methyl-3-(4-methylphenyl)-4-phenyl-4-(trifluoromethyl)oxetan-2-one
PubChem CID102481793
Molecular FormulaC18H15F3O2
Molecular Weight320.31 g/mol
Exact Mass320.10
IUPAC Name(3S,4S)-3-methyl-3-(4-methylphenyl)-4-phenyl-4-(trifluoromethyl)oxetan-2-one
SMILESCc1ccc([C@]2(C)C(=O)O[C@]2(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C18H15F3O2/c1-12-8-10-13(11-9-12)16(2)15(22)23-17(16,18(19,20)21)14-6-4-3-5-7-14/h3-11H,1-2H3/t16-,17+/m1/s1
InChIKeyQYZZNXDYWPDTGK-SJORKVTESA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 54.27
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-methylphenyl)-4-phenyl-4-(trifluoromethyl)oxetan-2-one?
The IUPAC name of (3S,4S)-3-methyl-3-(4-methylphenyl)-4-phenyl-4-(trifluoromethyl)oxetan-2-one (CID 102481793) is (3S,4S)-3-methyl-3-(4-methylphenyl)-4-phenyl-4-(trifluoromethyl)oxetan-2-one.
What is the SMILES notation for (3S,4S)-3-methyl-3-(4-methylphenyl)-4-phenyl-4-(trifluoromethyl)oxetan-2-one?
The canonical SMILES for (3S,4S)-3-methyl-3-(4-methylphenyl)-4-phenyl-4-(trifluoromethyl)oxetan-2-one is Cc1ccc([C@]2(C)C(=O)O[C@]2(c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of (3S,4S)-3-methyl-3-(4-methylphenyl)-4-phenyl-4-(trifluoromethyl)oxetan-2-one?
The InChIKey is QYZZNXDYWPDTGK-SJORKVTESA-N. The full InChI is InChI=1S/C18H15F3O2/c1-12-8-10-13(11-9-12)16(2)15(22)23-17(16,18(19,20)21)14-6-4-3-5-7-14/h3-11H,1-2H3/t16-,17+/m1/s1.
What are the key properties of (3S,4S)-3-methyl-3-(4-methylphenyl)-4-phenyl-4-(trifluoromethyl)oxetan-2-one?
(3S,4S)-3-methyl-3-(4-methylphenyl)-4-phenyl-4-(trifluoromethyl)oxetan-2-one has a molecular weight of 320.31 g/mol, XLogP of 4.27, 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-methylphenyl)-4-phenyl-4-(trifluoromethyl)oxetan-2-one is sourced from PubChem (CID 102481793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).