(2S)-4-benzyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one

C11H8F3NO2 — CID 129386276

IUPAC(2S)-4-benzyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one
SMILESO=C1O[C@@H](C(F)(F)F)N=C1Cc1ccccc1
InChIInChI=1S/C11H8F3NO2/c12-11(13,14)10-15-8(9(16)17-10)6-7-4-2-1-3-5-7/h1-5,10H,6H2/t10-/m0/s1
InChIKeyZAOAMTIDKBRQDW-JTQLQIEISA-N
MW243.18 g/mol
LogP2.12
Rot. Bonds2

About (2S)-4-benzyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one

(2S)-4-benzyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one (PubChem CID 129386276) has the molecular formula C11H8F3NO2 and a molecular weight of 243.18 g/mol. Its IUPAC name is (2S)-4-benzyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one.

Molecular Properties

Compound Name(2S)-4-benzyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one
PubChem CID129386276
Molecular FormulaC11H8F3NO2
Molecular Weight243.18 g/mol
Exact Mass243.05
IUPAC Name(2S)-4-benzyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one
SMILESO=C1O[C@@H](C(F)(F)F)N=C1Cc1ccccc1
InChIInChI=1S/C11H8F3NO2/c12-11(13,14)10-15-8(9(16)17-10)6-7-4-2-1-3-5-7/h1-5,10H,6H2/t10-/m0/s1
InChIKeyZAOAMTIDKBRQDW-JTQLQIEISA-N
XLogP2.12
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-fluorophenyl)-2-(trifluoromethyl)-2H-1,3-oxazol-5-one
CID 121234399
(4S,5R)-2-benzyl-5-(4-nitrophenyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole
CID 134953098
potassium;benzylbenzene;hydride
CID 173011788
phenyl(113C)methylbenzene
CID 11194569
5-benzyl-3-(trifluoromethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-4,6-dione
CID 102491406
6-benzyl-5-oxo-4H-1,2,4-triazine-3-thiolate;dimethylazanium
CID 135412190
(2R)-4-benzyl-3-[(2R)-4-benzyl-2-methyl-5-oxo-2H-furan-3-yl]-2-methyl-2H-furan-5-one
CID 11280265
1-benzyl-4-(2,2,2-trifluoroethyl)benzene
CID 172715361
2-benzyl-4-pyridin-2-yl-4H-pyridin-3-one
CID 140978203
(3R,4S)-3-benzyl-4-(bromomethyl)oxetan-2-one
CID 10467527
5-benzyl-3-(trifluoromethyl)-2,5-dihydro-1H-1,2,4-triazin-6-one
CID 110455935
4-benzyl-5-(trifluoromethyl)-1H-pyrazole
CID 121219370

Frequently Asked Questions

What is the IUPAC name of (2S)-4-benzyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one?
The IUPAC name of (2S)-4-benzyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one (CID 129386276) is (2S)-4-benzyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one.
What is the SMILES notation for (2S)-4-benzyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one?
The canonical SMILES for (2S)-4-benzyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one is O=C1O[C@@H](C(F)(F)F)N=C1Cc1ccccc1.
What is the InChIKey of (2S)-4-benzyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one?
The InChIKey is ZAOAMTIDKBRQDW-JTQLQIEISA-N. The full InChI is InChI=1S/C11H8F3NO2/c12-11(13,14)10-15-8(9(16)17-10)6-7-4-2-1-3-5-7/h1-5,10H,6H2/t10-/m0/s1.
What are the key properties of (2S)-4-benzyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one?
(2S)-4-benzyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one has a molecular weight of 243.18 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-benzyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one is sourced from PubChem (CID 129386276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).