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

C18H13BrClF3O2 — CID 102481799

IUPAC(3S,4S)-3-(4-bromophenyl)-4-(4-chlorophenyl)-3-ethyl-4-(trifluoromethyl)oxetan-2-one
SMILESCC[C@@]1(c2ccc(Br)cc2)C(=O)O[C@]1(c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C18H13BrClF3O2/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
InChIKeyAFYNQIXUNXYJSK-SJORKVTESA-N
MW433.65 g/mol
LogP5.76
Rot. Bonds3

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

(3S,4S)-3-(4-bromophenyl)-4-(4-chlorophenyl)-3-ethyl-4-(trifluoromethyl)oxetan-2-one (PubChem CID 102481799) has the molecular formula C18H13BrClF3O2 and a molecular weight of 433.65 g/mol. Its IUPAC name is (3S,4S)-3-(4-bromophenyl)-4-(4-chlorophenyl)-3-ethyl-4-(trifluoromethyl)oxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-(4-bromophenyl)-4-(4-chlorophenyl)-3-ethyl-4-(trifluoromethyl)oxetan-2-one
PubChem CID102481799
Molecular FormulaC18H13BrClF3O2
Molecular Weight433.65 g/mol
Exact Mass431.97
IUPAC Name(3S,4S)-3-(4-bromophenyl)-4-(4-chlorophenyl)-3-ethyl-4-(trifluoromethyl)oxetan-2-one
SMILESCC[C@@]1(c2ccc(Br)cc2)C(=O)O[C@]1(c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C18H13BrClF3O2/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
InChIKeyAFYNQIXUNXYJSK-SJORKVTESA-N
XLogP5.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.65
LogP ≤ 55.76
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-(4-bromophenyl)-4-(4-chlorophenyl)-3-ethyl-4-(trifluoromethyl)oxetan-2-one?
The IUPAC name of (3S,4S)-3-(4-bromophenyl)-4-(4-chlorophenyl)-3-ethyl-4-(trifluoromethyl)oxetan-2-one (CID 102481799) is (3S,4S)-3-(4-bromophenyl)-4-(4-chlorophenyl)-3-ethyl-4-(trifluoromethyl)oxetan-2-one.
What is the SMILES notation for (3S,4S)-3-(4-bromophenyl)-4-(4-chlorophenyl)-3-ethyl-4-(trifluoromethyl)oxetan-2-one?
The canonical SMILES for (3S,4S)-3-(4-bromophenyl)-4-(4-chlorophenyl)-3-ethyl-4-(trifluoromethyl)oxetan-2-one is CC[C@@]1(c2ccc(Br)cc2)C(=O)O[C@]1(c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of (3S,4S)-3-(4-bromophenyl)-4-(4-chlorophenyl)-3-ethyl-4-(trifluoromethyl)oxetan-2-one?
The InChIKey is AFYNQIXUNXYJSK-SJORKVTESA-N. The full InChI is InChI=1S/C18H13BrClF3O2/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-bromophenyl)-4-(4-chlorophenyl)-3-ethyl-4-(trifluoromethyl)oxetan-2-one?
(3S,4S)-3-(4-bromophenyl)-4-(4-chlorophenyl)-3-ethyl-4-(trifluoromethyl)oxetan-2-one has a molecular weight of 433.65 g/mol, XLogP of 5.76, 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-bromophenyl)-4-(4-chlorophenyl)-3-ethyl-4-(trifluoromethyl)oxetan-2-one is sourced from PubChem (CID 102481799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).