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

C19H16ClF3O2 — CID 102481796

IUPAC(3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-(4-methylphenyl)-4-(trifluoromethyl)oxetan-2-one
SMILESCC[C@@]1(c2ccc(C)cc2)C(=O)O[C@]1(c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C19H16ClF3O2/c1-3-17(13-6-4-12(2)5-7-13)16(24)25-18(17,19(21,22)23)14-8-10-15(20)11-9-14/h4-11H,3H2,1-2H3/t17-,18+/m1/s1
InChIKeyBJMPFFPPTVRIHB-MSOLQXFVSA-N
MW368.78 g/mol
LogP5.31
Rot. Bonds3

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

(3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-(4-methylphenyl)-4-(trifluoromethyl)oxetan-2-one (PubChem CID 102481796) has the molecular formula C19H16ClF3O2 and a molecular weight of 368.78 g/mol. Its IUPAC name is (3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-(4-methylphenyl)-4-(trifluoromethyl)oxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-(4-methylphenyl)-4-(trifluoromethyl)oxetan-2-one
PubChem CID102481796
Molecular FormulaC19H16ClF3O2
Molecular Weight368.78 g/mol
Exact Mass368.08
IUPAC Name(3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-(4-methylphenyl)-4-(trifluoromethyl)oxetan-2-one
SMILESCC[C@@]1(c2ccc(C)cc2)C(=O)O[C@]1(c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C19H16ClF3O2/c1-3-17(13-6-4-12(2)5-7-13)16(24)25-18(17,19(21,22)23)14-8-10-15(20)11-9-14/h4-11H,3H2,1-2H3/t17-,18+/m1/s1
InChIKeyBJMPFFPPTVRIHB-MSOLQXFVSA-N
XLogP5.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.78
LogP ≤ 55.31
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

(3S,4S)-4-(4-chlorophenyl)-3-methyl-3-(4-methylphenyl)-4-(trifluoromethyl)oxetan-2-one
CID 44254461
(3S,4S)-3-ethyl-3,4-diphenyl-4-(trifluoromethyl)oxetan-2-one
CID 102481789
(3S,4S)-3-ethyl-3-(4-methylphenyl)-4-phenyl-4-(trifluoromethyl)oxetan-2-one
CID 102481790
(3S,4S)-3-methyl-3,4-diphenyl-4-(trifluoromethyl)oxetan-2-one
CID 102481792
(3S,4S)-3-methyl-3-(4-methylphenyl)-4-phenyl-4-(trifluoromethyl)oxetan-2-one
CID 102481793
(3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-phenyl-4-(trifluoromethyl)oxetan-2-one
CID 102481794
(3S,4S)-3,4-bis(4-chlorophenyl)-3-ethyl-4-(trifluoromethyl)oxetan-2-one
CID 102481798
(3S,4S)-3-(4-bromophenyl)-4-(4-chlorophenyl)-3-ethyl-4-(trifluoromethyl)oxetan-2-one
CID 102481799
(4S,5S)-5-(4-Chlorophenyl)-4-phenyl-5-(trifluoromethyl)dihydrofuran-2(3H)-one
CID 71581348
(1,1,1,3,3,3-Hexafluoro-2-phenylpropan-2-yl) 4-chlorobenzoate
CID 337238
ethyl (2R,6R)-6-(4-chlorophenyl)-2-phenyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate
CID 49766197
(3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-(4-methoxyphenyl)-4-(trifluoromethyl)oxetan-2-one
CID 102481797

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-(4-methylphenyl)-4-(trifluoromethyl)oxetan-2-one?
The IUPAC name of (3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-(4-methylphenyl)-4-(trifluoromethyl)oxetan-2-one (CID 102481796) is (3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-(4-methylphenyl)-4-(trifluoromethyl)oxetan-2-one.
What is the SMILES notation for (3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-(4-methylphenyl)-4-(trifluoromethyl)oxetan-2-one?
The canonical SMILES for (3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-(4-methylphenyl)-4-(trifluoromethyl)oxetan-2-one is CC[C@@]1(c2ccc(C)cc2)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-(4-methylphenyl)-4-(trifluoromethyl)oxetan-2-one?
The InChIKey is BJMPFFPPTVRIHB-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H16ClF3O2/c1-3-17(13-6-4-12(2)5-7-13)16(24)25-18(17,19(21,22)23)14-8-10-15(20)11-9-14/h4-11H,3H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of (3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-(4-methylphenyl)-4-(trifluoromethyl)oxetan-2-one?
(3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-(4-methylphenyl)-4-(trifluoromethyl)oxetan-2-one has a molecular weight of 368.78 g/mol, XLogP of 5.31, 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-(4-methylphenyl)-4-(trifluoromethyl)oxetan-2-one is sourced from PubChem (CID 102481796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).