2,2,2-trifluoro-1-[(2S,3R)-3-(4-fluorophenyl)oxiran-2-yl]ethanone

C10H6F4O2 — CID 135060222

IUPAC2,2,2-trifluoro-1-[(2S,3R)-3-(4-fluorophenyl)oxiran-2-yl]ethanone
SMILESO=C([C@H]1O[C@@H]1c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C10H6F4O2/c11-6-3-1-5(2-4-6)7-8(16-7)9(15)10(12,13)14/h1-4,7-8H/t7-,8+/m1/s1
InChIKeyRCQXRAKIDICNDF-SFYZADRCSA-N
MW234.15 g/mol
LogP2.40
Rot. Bonds2

About 2,2,2-trifluoro-1-[(2S,3R)-3-(4-fluorophenyl)oxiran-2-yl]ethanone

2,2,2-trifluoro-1-[(2S,3R)-3-(4-fluorophenyl)oxiran-2-yl]ethanone (PubChem CID 135060222) has the molecular formula C10H6F4O2 and a molecular weight of 234.15 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(2S,3R)-3-(4-fluorophenyl)oxiran-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(2S,3R)-3-(4-fluorophenyl)oxiran-2-yl]ethanone
PubChem CID135060222
Molecular FormulaC10H6F4O2
Molecular Weight234.15 g/mol
Exact Mass234.03
IUPAC Name2,2,2-trifluoro-1-[(2S,3R)-3-(4-fluorophenyl)oxiran-2-yl]ethanone
SMILESO=C([C@H]1O[C@@H]1c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C10H6F4O2/c11-6-3-1-5(2-4-6)7-8(16-7)9(15)10(12,13)14/h1-4,7-8H/t7-,8+/m1/s1
InChIKeyRCQXRAKIDICNDF-SFYZADRCSA-N
XLogP2.40
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.15
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)oxirane-2-carboxamide
CID 53427164
(2R,3S)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid
CID 15205306
(2-amino-5-bromophenyl)-[(2S,3R)-3-(4-fluorophenyl)oxiran-2-yl]methanone
CID 71492534
3-[(2S,3R)-3-(4-fluorophenyl)oxirane-2-carbonyl]chromen-2-one
CID 11449734
phenyl-[(2S,3R)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]methanone
CID 16753146
[(2S,3S)-3-(4-fluorophenyl)oxiran-2-yl]-(2-phenylmethoxyphenyl)methanone
CID 26985531
(4-fluorophenyl)-[3-[4-(oxan-2-yloxy)phenyl]oxiran-2-yl]methanone
CID 139234432
(4S,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-4-phenyl-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one
CID 100843628
(2S,3S)-3-phenyloxirane-2-carboxylic acid
CID 906621
[(2S,3R)-3-[4-[(2S,3S)-3-benzoyloxiran-2-yl]phenyl]oxiran-2-yl]-phenylmethanone
CID 135504692
[(2S,3R)-3-(4-fluorophenyl)oxiran-2-yl]methanol
CID 119084986
ethyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylate
CID 102056771

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(2S,3R)-3-(4-fluorophenyl)oxiran-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(2S,3R)-3-(4-fluorophenyl)oxiran-2-yl]ethanone (CID 135060222) is 2,2,2-trifluoro-1-[(2S,3R)-3-(4-fluorophenyl)oxiran-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(2S,3R)-3-(4-fluorophenyl)oxiran-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(2S,3R)-3-(4-fluorophenyl)oxiran-2-yl]ethanone is O=C([C@H]1O[C@@H]1c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[(2S,3R)-3-(4-fluorophenyl)oxiran-2-yl]ethanone?
The InChIKey is RCQXRAKIDICNDF-SFYZADRCSA-N. The full InChI is InChI=1S/C10H6F4O2/c11-6-3-1-5(2-4-6)7-8(16-7)9(15)10(12,13)14/h1-4,7-8H/t7-,8+/m1/s1.
What are the key properties of 2,2,2-trifluoro-1-[(2S,3R)-3-(4-fluorophenyl)oxiran-2-yl]ethanone?
2,2,2-trifluoro-1-[(2S,3R)-3-(4-fluorophenyl)oxiran-2-yl]ethanone has a molecular weight of 234.15 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(2S,3R)-3-(4-fluorophenyl)oxiran-2-yl]ethanone is sourced from PubChem (CID 135060222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).