[(2S,3S)-2-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methanol

C16H12F4O2 — CID 54488264

IUPAC[(2S,3S)-2-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methanol
SMILESOC[C@]1(c2ccc(F)cc2)O[C@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C16H12F4O2/c17-11-7-5-10(6-8-11)15(9-21)14(22-15)12-3-1-2-4-13(12)16(18,19)20/h1-8,14,21H,9H2/t14-,15+/m0/s1
InChIKeyXTXBJHQECGVFIT-LSDHHAIUSA-N
MW312.26 g/mol
LogP3.80
Rot. Bonds3

About [(2S,3S)-2-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methanol

[(2S,3S)-2-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methanol (PubChem CID 54488264) has the molecular formula C16H12F4O2 and a molecular weight of 312.26 g/mol. Its IUPAC name is [(2S,3S)-2-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S)-2-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methanol
PubChem CID54488264
Molecular FormulaC16H12F4O2
Molecular Weight312.26 g/mol
Exact Mass312.08
IUPAC Name[(2S,3S)-2-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methanol
SMILESOC[C@]1(c2ccc(F)cc2)O[C@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C16H12F4O2/c17-11-7-5-10(6-8-11)15(9-21)14(22-15)12-3-1-2-4-13(12)16(18,19)20/h1-8,14,21H,9H2/t14-,15+/m0/s1
InChIKeyXTXBJHQECGVFIT-LSDHHAIUSA-N
XLogP3.80
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S)-2-(4-fluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methanol
CID 88506424
2-[2-(2,4-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]ethanol
CID 142784988
[(2S,3S)-2-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 54036282
[2-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 14535841
[(2R,3S)-2-(2,4-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 87554726
2-(bromomethyl)-3-(2-chloro-4-fluorophenyl)-2-(4-fluorophenyl)oxirane
CID 87531309
1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazol-4-ium-4-amine
CID 11619086
(4S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 102171467
[5-carboxyoxy-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate
CID 23182937
1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-5-ethylsulfanyl-1,2,4-triazole
CID 87222809
[5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methanol
CID 22184767
(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carbaldehyde
CID 14698971

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methanol?
The IUPAC name of [(2S,3S)-2-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methanol (CID 54488264) is [(2S,3S)-2-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methanol.
What is the SMILES notation for [(2S,3S)-2-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methanol?
The canonical SMILES for [(2S,3S)-2-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methanol is OC[C@]1(c2ccc(F)cc2)O[C@H]1c1ccccc1C(F)(F)F.
What is the InChIKey of [(2S,3S)-2-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methanol?
The InChIKey is XTXBJHQECGVFIT-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H12F4O2/c17-11-7-5-10(6-8-11)15(9-21)14(22-15)12-3-1-2-4-13(12)16(18,19)20/h1-8,14,21H,9H2/t14-,15+/m0/s1.
What are the key properties of [(2S,3S)-2-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methanol?
[(2S,3S)-2-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methanol has a molecular weight of 312.26 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methanol is sourced from PubChem (CID 54488264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).