3-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid

C6H6F3NO3 — CID 135239438

IUPAC3-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCc1ccon1.O=C(O)C(F)(F)F
InChIInChI=1S/C4H5NO.C2HF3O2/c1-4-2-3-6-5-4;3-2(4,5)1(6)7/h2-3H,1H3;(H,6,7)
InChIKeyFVCZHNVMMCTKEV-UHFFFAOYSA-N
MW197.11 g/mol
LogP1.62
Rot. Bonds

About 3-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid

3-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid (PubChem CID 135239438) has the molecular formula C6H6F3NO3 and a molecular weight of 197.11 g/mol. Its IUPAC name is 3-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
PubChem CID135239438
Molecular FormulaC6H6F3NO3
Molecular Weight197.11 g/mol
Exact Mass197.03
IUPAC Name3-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCc1ccon1.O=C(O)C(F)(F)F
InChIInChI=1S/C4H5NO.C2HF3O2/c1-4-2-3-6-5-4;3-2(4,5)1(6)7/h2-3H,1H3;(H,6,7)
InChIKeyFVCZHNVMMCTKEV-UHFFFAOYSA-N
XLogP1.62
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.11
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methylisoxazole
CID 96098
3-(Trifluoromethyl)isoxazole
CID 13739401
Fluoromethylisoxazole
CID 20077094
Difluoromethylisoxazole
CID 121273798
1,2-Oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 162333064
(Z)-2-fluoro-3-(1,2-oxazol-3-yl)prop-2-enoic acid
CID 170439198
3-Methyl-1,2-oxazol-5-olate
CID 21634479
Butynylisoxazole
CID 139214149
Sodium 3-(trifluoromethyl)isoxazol-5-olate
CID 23670237
3-Methylisoxazol-5-YL trifluoromethanesulfonate
CID 71306041
3-Prop-1-ynyl-1,2-oxazole
CID 10219396
N-methoxy-1-(1,2-oxazol-3-yl)methanimine
CID 54311932

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid (CID 135239438) is 3-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid is Cc1ccon1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The InChIKey is FVCZHNVMMCTKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO.C2HF3O2/c1-4-2-3-6-5-4;3-2(4,5)1(6)7/h2-3H,1H3;(H,6,7).
What are the key properties of 3-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
3-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid has a molecular weight of 197.11 g/mol, XLogP of 1.62, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135239438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).