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

C10H6F3NO2 — CID 23202872

IUPAC4-phenyl-2-(trifluoromethyl)-4H-1,3-oxazol-5-one
SMILESO=C1OC(C(F)(F)F)=NC1c1ccccc1
InChIInChI=1S/C10H6F3NO2/c11-10(12,13)9-14-7(8(15)16-9)6-4-2-1-3-5-6/h1-5,7H
InChIKeyJREWVNVUSNVVAC-UHFFFAOYSA-N
MW229.16 g/mol
LogP2.25
Rot. Bonds1

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

4-phenyl-2-(trifluoromethyl)-4H-1,3-oxazol-5-one (PubChem CID 23202872) has the molecular formula C10H6F3NO2 and a molecular weight of 229.16 g/mol. Its IUPAC name is 4-phenyl-2-(trifluoromethyl)-4H-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-phenyl-2-(trifluoromethyl)-4H-1,3-oxazol-5-one
PubChem CID23202872
Molecular FormulaC10H6F3NO2
Molecular Weight229.16 g/mol
Exact Mass229.04
IUPAC Name4-phenyl-2-(trifluoromethyl)-4H-1,3-oxazol-5-one
SMILESO=C1OC(C(F)(F)F)=NC1c1ccccc1
InChIInChI=1S/C10H6F3NO2/c11-10(12,13)9-14-7(8(15)16-9)6-4-2-1-3-5-6/h1-5,7H
InChIKeyJREWVNVUSNVVAC-UHFFFAOYSA-N
XLogP2.25
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.16
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-bis[[4-[5-oxo-2-(trifluoromethyl)-4H-1,3-oxazol-4-yl]phenoxy]methyl]-N-(3-phenylmethoxyphenyl)benzamide
CID 46938437
2-(3,5-dimethoxyphenyl)-4-phenyl-4H-1,3-oxazol-5-one
CID 102288044
(3R,6S)-3,6-diphenyl-1,4-dioxane-2,5-dione
CID 101432934
(3R,6R)-3,6-diphenyl-1,4-dioxane-2,5-dione
CID 101432935
2-phenyl-3-(trifluoromethyl)-2H-furan-5-one
CID 11287612
(4S,5R)-4-phenyl-5-(2,2,2-trifluoroethoxy)oxolan-2-one
CID 177413972
(3aR,6S,6aS)-6-phenyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
CID 11252672
1,4-diphenyl-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 13310359
4-phenyl-5-(trifluoromethyl)oxolan-2-one
CID 144706053
(3R,4R)-3-deuterio-3-(4-fluorophenyl)-4-phenyl-6-(trifluoromethyl)-4H-pyran-2-one
CID 102110257
(4R,5R)-4-phenyl-5-(trifluoromethyl)-1,3-dioxolan-2-one
CID 11020742
(2R)-4-methyl-3-[(2R)-4-methyl-5-oxo-2-phenyl-2H-furan-3-yl]-2-phenyl-2H-furan-5-one
CID 102397882

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(trifluoromethyl)-4H-1,3-oxazol-5-one?
The IUPAC name of 4-phenyl-2-(trifluoromethyl)-4H-1,3-oxazol-5-one (CID 23202872) is 4-phenyl-2-(trifluoromethyl)-4H-1,3-oxazol-5-one.
What is the SMILES notation for 4-phenyl-2-(trifluoromethyl)-4H-1,3-oxazol-5-one?
The canonical SMILES for 4-phenyl-2-(trifluoromethyl)-4H-1,3-oxazol-5-one is O=C1OC(C(F)(F)F)=NC1c1ccccc1.
What is the InChIKey of 4-phenyl-2-(trifluoromethyl)-4H-1,3-oxazol-5-one?
The InChIKey is JREWVNVUSNVVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO2/c11-10(12,13)9-14-7(8(15)16-9)6-4-2-1-3-5-6/h1-5,7H.
What are the key properties of 4-phenyl-2-(trifluoromethyl)-4H-1,3-oxazol-5-one?
4-phenyl-2-(trifluoromethyl)-4H-1,3-oxazol-5-one has a molecular weight of 229.16 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-(trifluoromethyl)-4H-1,3-oxazol-5-one is sourced from PubChem (CID 23202872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).