3-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-5-carbonyl fluoride

C9H9F4NO2 — CID 58374162

IUPAC3-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-5-carbonyl fluoride
SMILESCC(C)Cc1noc(C(=O)F)c1C(F)(F)F
InChIInChI=1S/C9H9F4NO2/c1-4(2)3-5-6(9(11,12)13)7(8(10)15)16-14-5/h4H,3H2,1-2H3
InChIKeyWSWKUGGYKWWMIW-UHFFFAOYSA-N
MW239.17 g/mol
LogP3.00
Rot. Bonds3

About 3-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-5-carbonyl fluoride

3-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-5-carbonyl fluoride (PubChem CID 58374162) has the molecular formula C9H9F4NO2 and a molecular weight of 239.17 g/mol. Its IUPAC name is 3-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-5-carbonyl fluoride.

Molecular Properties

Compound Name3-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-5-carbonyl fluoride
PubChem CID58374162
Molecular FormulaC9H9F4NO2
Molecular Weight239.17 g/mol
Exact Mass239.06
IUPAC Name3-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-5-carbonyl fluoride
SMILESCC(C)Cc1noc(C(=O)F)c1C(F)(F)F
InChIInChI=1S/C9H9F4NO2/c1-4(2)3-5-6(9(11,12)13)7(8(10)15)16-14-5/h4H,3H2,1-2H3
InChIKeyWSWKUGGYKWWMIW-UHFFFAOYSA-N
XLogP3.00
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.17
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-5-carbonyl fluoride?
The IUPAC name of 3-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-5-carbonyl fluoride (CID 58374162) is 3-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-5-carbonyl fluoride.
What is the SMILES notation for 3-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-5-carbonyl fluoride?
The canonical SMILES for 3-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-5-carbonyl fluoride is CC(C)Cc1noc(C(=O)F)c1C(F)(F)F.
What is the InChIKey of 3-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-5-carbonyl fluoride?
The InChIKey is WSWKUGGYKWWMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F4NO2/c1-4(2)3-5-6(9(11,12)13)7(8(10)15)16-14-5/h4H,3H2,1-2H3.
What are the key properties of 3-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-5-carbonyl fluoride?
3-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-5-carbonyl fluoride has a molecular weight of 239.17 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-5-carbonyl fluoride is sourced from PubChem (CID 58374162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).