(4S,5S)-4-(4-bromophenyl)-5-phenyl-5-(trifluoromethyl)oxolan-2-one

C17H12BrF3O2 — CID 71581376

IUPAC(4S,5S)-4-(4-bromophenyl)-5-phenyl-5-(trifluoromethyl)oxolan-2-one
SMILESO=C1C[C@@H](c2ccc(Br)cc2)[C@](c2ccccc2)(C(F)(F)F)O1
InChIInChI=1S/C17H12BrF3O2/c18-13-8-6-11(7-9-13)14-10-15(22)23-16(14,17(19,20)21)12-4-2-1-3-5-12/h1-9,14H,10H2/t14-,16+/m0/s1
InChIKeyZPSDYWWAFQJDKS-GOEBONIOSA-N
MW385.18 g/mol
LogP4.94
Rot. Bonds2

About (4S,5S)-4-(4-bromophenyl)-5-phenyl-5-(trifluoromethyl)oxolan-2-one

(4S,5S)-4-(4-bromophenyl)-5-phenyl-5-(trifluoromethyl)oxolan-2-one (PubChem CID 71581376) has the molecular formula C17H12BrF3O2 and a molecular weight of 385.18 g/mol. Its IUPAC name is (4S,5S)-4-(4-bromophenyl)-5-phenyl-5-(trifluoromethyl)oxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-4-(4-bromophenyl)-5-phenyl-5-(trifluoromethyl)oxolan-2-one
PubChem CID71581376
Molecular FormulaC17H12BrF3O2
Molecular Weight385.18 g/mol
Exact Mass384.00
IUPAC Name(4S,5S)-4-(4-bromophenyl)-5-phenyl-5-(trifluoromethyl)oxolan-2-one
SMILESO=C1C[C@@H](c2ccc(Br)cc2)[C@](c2ccccc2)(C(F)(F)F)O1
InChIInChI=1S/C17H12BrF3O2/c18-13-8-6-11(7-9-13)14-10-15(22)23-16(14,17(19,20)21)12-4-2-1-3-5-12/h1-9,14H,10H2/t14-,16+/m0/s1
InChIKeyZPSDYWWAFQJDKS-GOEBONIOSA-N
XLogP4.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.18
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(Bromomethyl)-5-(4-fluorophenyl)-3-methylideneoxolan-2-one
CID 148617041
5-[Bromo(phenyl)methyl]-3-methylidene-5-phenyloxolan-2-one
CID 153021469
5-(Bromomethyl)-3-methylidene-5-[4-(trifluoromethyl)phenyl]oxolan-2-one
CID 147683506
5-(Bromomethyl)-5-(2-fluorophenyl)-3-methylideneoxolan-2-one
CID 148013348
5-(4-Bromophenyl)-3-methylideneoxolan-2-one
CID 12445294
5-(4-Bromophenyl)-4-methyl-3-methylideneoxolan-2-one
CID 44593680
4-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]-2H-furan-5-one
CID 145980228
(4R,5R)-5-(4-bromophenyl)-4-phenyloxolan-2-one
CID 6636442
4,4-Diphenylbutyrolactone
CID 350039
5-(4-Bromophenyl)oxolan-2-one
CID 3620426
(4R,5S)-5-(4-bromophenyl)-4-phenyloxolan-2-one
CID 14947879
(1S,3aR,8aR,8bR)-1-(4-bromophenyl)-5,5,8a-trimethyl-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one
CID 11090103

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(4-bromophenyl)-5-phenyl-5-(trifluoromethyl)oxolan-2-one?
The IUPAC name of (4S,5S)-4-(4-bromophenyl)-5-phenyl-5-(trifluoromethyl)oxolan-2-one (CID 71581376) is (4S,5S)-4-(4-bromophenyl)-5-phenyl-5-(trifluoromethyl)oxolan-2-one.
What is the SMILES notation for (4S,5S)-4-(4-bromophenyl)-5-phenyl-5-(trifluoromethyl)oxolan-2-one?
The canonical SMILES for (4S,5S)-4-(4-bromophenyl)-5-phenyl-5-(trifluoromethyl)oxolan-2-one is O=C1C[C@@H](c2ccc(Br)cc2)[C@](c2ccccc2)(C(F)(F)F)O1.
What is the InChIKey of (4S,5S)-4-(4-bromophenyl)-5-phenyl-5-(trifluoromethyl)oxolan-2-one?
The InChIKey is ZPSDYWWAFQJDKS-GOEBONIOSA-N. The full InChI is InChI=1S/C17H12BrF3O2/c18-13-8-6-11(7-9-13)14-10-15(22)23-16(14,17(19,20)21)12-4-2-1-3-5-12/h1-9,14H,10H2/t14-,16+/m0/s1.
What are the key properties of (4S,5S)-4-(4-bromophenyl)-5-phenyl-5-(trifluoromethyl)oxolan-2-one?
(4S,5S)-4-(4-bromophenyl)-5-phenyl-5-(trifluoromethyl)oxolan-2-one has a molecular weight of 385.18 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(4-bromophenyl)-5-phenyl-5-(trifluoromethyl)oxolan-2-one is sourced from PubChem (CID 71581376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).