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

C18H13Cl2F3O2 — CID 102481798

IUPAC(3S,4S)-3,4-bis(4-chlorophenyl)-3-ethyl-4-(trifluoromethyl)oxetan-2-one
SMILESCC[C@@]1(c2ccc(Cl)cc2)C(=O)O[C@]1(c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C18H13Cl2F3O2/c1-2-16(11-3-7-13(19)8-4-11)15(24)25-17(16,18(21,22)23)12-5-9-14(20)10-6-12/h3-10H,2H2,1H3/t16-,17+/m1/s1
InChIKeyGYLUMWYJUHAZRW-SJORKVTESA-N
MW389.20 g/mol
LogP5.66
Rot. Bonds3

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

(3S,4S)-3,4-bis(4-chlorophenyl)-3-ethyl-4-(trifluoromethyl)oxetan-2-one (PubChem CID 102481798) has the molecular formula C18H13Cl2F3O2 and a molecular weight of 389.20 g/mol. Its IUPAC name is (3S,4S)-3,4-bis(4-chlorophenyl)-3-ethyl-4-(trifluoromethyl)oxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-3,4-bis(4-chlorophenyl)-3-ethyl-4-(trifluoromethyl)oxetan-2-one
PubChem CID102481798
Molecular FormulaC18H13Cl2F3O2
Molecular Weight389.20 g/mol
Exact Mass388.02
IUPAC Name(3S,4S)-3,4-bis(4-chlorophenyl)-3-ethyl-4-(trifluoromethyl)oxetan-2-one
SMILESCC[C@@]1(c2ccc(Cl)cc2)C(=O)O[C@]1(c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C18H13Cl2F3O2/c1-2-16(11-3-7-13(19)8-4-11)15(24)25-17(16,18(21,22)23)12-5-9-14(20)10-6-12/h3-10H,2H2,1H3/t16-,17+/m1/s1
InChIKeyGYLUMWYJUHAZRW-SJORKVTESA-N
XLogP5.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.20
LogP ≤ 55.66
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)-4-(4-chlorophenyl)-3-ethyl-3-(4-methylphenyl)-4-(trifluoromethyl)oxetan-2-one
CID 102481796
(3S,4S)-3-(4-bromophenyl)-4-(4-chlorophenyl)-3-ethyl-4-(trifluoromethyl)oxetan-2-one
CID 102481799
(5R)-3-[(2-chlorophenyl)methyl]-5-phenyl-5-(trifluoromethyl)oxolan-2-one
CID 134971224
(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
(2R)-4-(4-chlorophenyl)-2-phenyl-2-(trifluoromethyl)-3H-pyran-6-one
CID 60150107
(5R)-5-(4-chlorophenyl)-5-(2,2,2-trifluoroethyl)oxolan-2-one
CID 102226897
(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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4-bis(4-chlorophenyl)-3-ethyl-4-(trifluoromethyl)oxetan-2-one?
The IUPAC name of (3S,4S)-3,4-bis(4-chlorophenyl)-3-ethyl-4-(trifluoromethyl)oxetan-2-one (CID 102481798) is (3S,4S)-3,4-bis(4-chlorophenyl)-3-ethyl-4-(trifluoromethyl)oxetan-2-one.
What is the SMILES notation for (3S,4S)-3,4-bis(4-chlorophenyl)-3-ethyl-4-(trifluoromethyl)oxetan-2-one?
The canonical SMILES for (3S,4S)-3,4-bis(4-chlorophenyl)-3-ethyl-4-(trifluoromethyl)oxetan-2-one is CC[C@@]1(c2ccc(Cl)cc2)C(=O)O[C@]1(c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of (3S,4S)-3,4-bis(4-chlorophenyl)-3-ethyl-4-(trifluoromethyl)oxetan-2-one?
The InChIKey is GYLUMWYJUHAZRW-SJORKVTESA-N. The full InChI is InChI=1S/C18H13Cl2F3O2/c1-2-16(11-3-7-13(19)8-4-11)15(24)25-17(16,18(21,22)23)12-5-9-14(20)10-6-12/h3-10H,2H2,1H3/t16-,17+/m1/s1.
What are the key properties of (3S,4S)-3,4-bis(4-chlorophenyl)-3-ethyl-4-(trifluoromethyl)oxetan-2-one?
(3S,4S)-3,4-bis(4-chlorophenyl)-3-ethyl-4-(trifluoromethyl)oxetan-2-one has a molecular weight of 389.20 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-bis(4-chlorophenyl)-3-ethyl-4-(trifluoromethyl)oxetan-2-one is sourced from PubChem (CID 102481798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).