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

C6H6F3NO2 — CID 102120437

IUPAC4-ethyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one
SMILESCCC1=NC(C(F)(F)F)OC1=O
InChIInChI=1S/C6H6F3NO2/c1-2-3-4(11)12-5(10-3)6(7,8)9/h5H,2H2,1H3
InChIKeyRTMOPQCKNDEYRC-UHFFFAOYSA-N
MW181.11 g/mol
LogP1.28
Rot. Bonds1

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

4-ethyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one (PubChem CID 102120437) has the molecular formula C6H6F3NO2 and a molecular weight of 181.11 g/mol. Its IUPAC name is 4-ethyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-ethyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one
PubChem CID102120437
Molecular FormulaC6H6F3NO2
Molecular Weight181.11 g/mol
Exact Mass181.04
IUPAC Name4-ethyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one
SMILESCCC1=NC(C(F)(F)F)OC1=O
InChIInChI=1S/C6H6F3NO2/c1-2-3-4(11)12-5(10-3)6(7,8)9/h5H,2H2,1H3
InChIKeyRTMOPQCKNDEYRC-UHFFFAOYSA-N
XLogP1.28
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.11
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-ethyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(Propan-2-yl)-2-(trifluoromethyl)-2,5-dihydro-1,3-oxazol-5-one
CID 14290091
4-methyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one
CID 14290092
4-Propyl-2-(trifluoromethyl)-5(2H)-oxazolone
CID 12223674
Ethyl 4,4,4-trifluoro-3-methyliminobutanoate
CID 7009199
2-(difluoromethyl)-4-methyl-2H-1,3-oxazol-5-one
CID 11768726
Ethyl 3-ethylimino-4,4,4-trifluorobutanoate
CID 83401125
4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 87930081
4-(2,2-Difluoroethylimino)oxolan-2-one
CID 91053419
4-(2-Fluoroethylimino)oxolan-2-one
CID 91395027
Ethyl 4,4,4-trifluoro-3-propyliminobutanoate
CID 118376946
4-(tert-Butyl)-2-(trifluoromethyl)oxazol-5(2H)-one
CID 164522942
Ethyl 4,4,4-trifluoro-3-propan-2-yliminobutanoate
CID 178130162

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one?
The IUPAC name of 4-ethyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one (CID 102120437) is 4-ethyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one.
What is the SMILES notation for 4-ethyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one?
The canonical SMILES for 4-ethyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one is CCC1=NC(C(F)(F)F)OC1=O.
What is the InChIKey of 4-ethyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one?
The InChIKey is RTMOPQCKNDEYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3NO2/c1-2-3-4(11)12-5(10-3)6(7,8)9/h5H,2H2,1H3.
What are the key properties of 4-ethyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one?
4-ethyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one has a molecular weight of 181.11 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one is sourced from PubChem (CID 102120437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).