1-[5-(trifluoromethyl)-1,3-oxazol-4-yl]prop-2-en-1-one

C7H4F3NO2 — CID 138508038

IUPAC1-[5-(trifluoromethyl)-1,3-oxazol-4-yl]prop-2-en-1-one
SMILESC=CC(=O)c1ncoc1C(F)(F)F
InChIInChI=1S/C7H4F3NO2/c1-2-4(12)5-6(7(8,9)10)13-3-11-5/h2-3H,1H2
InChIKeyVCCODSNENRZIQB-UHFFFAOYSA-N
MW191.11 g/mol
LogP2.06
Rot. Bonds2

About 1-[5-(trifluoromethyl)-1,3-oxazol-4-yl]prop-2-en-1-one

1-[5-(trifluoromethyl)-1,3-oxazol-4-yl]prop-2-en-1-one (PubChem CID 138508038) has the molecular formula C7H4F3NO2 and a molecular weight of 191.11 g/mol. Its IUPAC name is 1-[5-(trifluoromethyl)-1,3-oxazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[5-(trifluoromethyl)-1,3-oxazol-4-yl]prop-2-en-1-one
PubChem CID138508038
Molecular FormulaC7H4F3NO2
Molecular Weight191.11 g/mol
Exact Mass191.02
IUPAC Name1-[5-(trifluoromethyl)-1,3-oxazol-4-yl]prop-2-en-1-one
SMILESC=CC(=O)c1ncoc1C(F)(F)F
InChIInChI=1S/C7H4F3NO2/c1-2-4(12)5-6(7(8,9)10)13-3-11-5/h2-3H,1H2
InChIKeyVCCODSNENRZIQB-UHFFFAOYSA-N
XLogP2.06
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.11
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(5-Methyloxazol-4-yl)ethanone
CID 58221331
2-Imino-1-[5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone
CID 130388810
2-Diazo-1-(5-(trifluoromethyl)oxazol-4-yl)ethan-1-one
CID 131748337
4-(2,2-Difluoroethyl)-5-methyl-1,3-oxazole
CID 170144691
5-(Difluoromethyl)-4-ethyl-1,3-oxazole
CID 177327934
2-Bromo-1-(5-methyl-1,3-oxazol-4-yl)ethanone
CID 53827004
7H-1,3-benzoxazol-4-one
CID 91357707
2-Diazo-1-(5-methyl-1,3-oxazol-4-yl)ethanone
CID 137167594
Cyclohepta[d][1,3]oxazol-4-one
CID 139900766

Frequently Asked Questions

What is the IUPAC name of 1-[5-(trifluoromethyl)-1,3-oxazol-4-yl]prop-2-en-1-one?
The IUPAC name of 1-[5-(trifluoromethyl)-1,3-oxazol-4-yl]prop-2-en-1-one (CID 138508038) is 1-[5-(trifluoromethyl)-1,3-oxazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[5-(trifluoromethyl)-1,3-oxazol-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-[5-(trifluoromethyl)-1,3-oxazol-4-yl]prop-2-en-1-one is C=CC(=O)c1ncoc1C(F)(F)F.
What is the InChIKey of 1-[5-(trifluoromethyl)-1,3-oxazol-4-yl]prop-2-en-1-one?
The InChIKey is VCCODSNENRZIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3NO2/c1-2-4(12)5-6(7(8,9)10)13-3-11-5/h2-3H,1H2.
What are the key properties of 1-[5-(trifluoromethyl)-1,3-oxazol-4-yl]prop-2-en-1-one?
1-[5-(trifluoromethyl)-1,3-oxazol-4-yl]prop-2-en-1-one has a molecular weight of 191.11 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(trifluoromethyl)-1,3-oxazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 138508038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).