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

C9H9F4NO2 — CID 86656394

IUPAC5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-3-carbonyl fluoride
SMILESCC(C)Cc1onc(C(=O)F)c1C(F)(F)F
InChIInChI=1S/C9H9F4NO2/c1-4(2)3-5-6(9(11,12)13)7(8(10)15)14-16-5/h4H,3H2,1-2H3
InChIKeyLYIMJKYJEXAHCE-UHFFFAOYSA-N
MW239.17 g/mol
LogP3.00
Rot. Bonds3

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

5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-3-carbonyl fluoride (PubChem CID 86656394) has the molecular formula C9H9F4NO2 and a molecular weight of 239.17 g/mol. Its IUPAC name is 5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-3-carbonyl fluoride.

Molecular Properties

Compound Name5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-3-carbonyl fluoride
PubChem CID86656394
Molecular FormulaC9H9F4NO2
Molecular Weight239.17 g/mol
Exact Mass239.06
IUPAC Name5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-3-carbonyl fluoride
SMILESCC(C)Cc1onc(C(=O)F)c1C(F)(F)F
InChIInChI=1S/C9H9F4NO2/c1-4(2)3-5-6(9(11,12)13)7(8(10)15)14-16-5/h4H,3H2,1-2H3
InChIKeyLYIMJKYJEXAHCE-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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Related Compounds

1-(4,5-Dimethylisoxazol-3-yl)ethanone
CID 71434463
4,5-Diethyl-3-(trifluoromethyl)-1,2-oxazole
CID 135028659
5-Isobutyl-3,4-dimethylisoxazole
CID 45099049
Methyl 5-isobutyl-4-(trifluoromethyl)isoxazole-3-carboxylate
CID 58374113
5-Isobutyl-4-(trifluoromethyl)isoxazole-3-carboxylic acid
CID 58374133
5-Propan-2-yl-4-(trifluoromethyl)-1,2-oxazole-3-carboxylic acid
CID 58374146
3-Isobutyl-4-(trifluoromethyl)isoxazole-5-carbonyl fluoride
CID 58374162
4-Methyl-3-(2-methylpropyl)-1,2-oxazole-5-carbonyl fluoride
CID 58537190
3-Methyl-5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole
CID 68193136
3,5-Ditert-butyl-4-(trifluoromethyl)-1,2-oxazole
CID 71263242
3-Tert-butyl-5-ethyl-4-(trifluoromethyl)-1,2-oxazole
CID 71263687
3-Methyl-5-(1-methylcyclopropyl)-4-(trifluoromethyl)-1,2-oxazole
CID 89563721

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-3-carbonyl fluoride?
The IUPAC name of 5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-3-carbonyl fluoride (CID 86656394) is 5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-3-carbonyl fluoride.
What is the SMILES notation for 5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-3-carbonyl fluoride?
The canonical SMILES for 5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-3-carbonyl fluoride is CC(C)Cc1onc(C(=O)F)c1C(F)(F)F.
What is the InChIKey of 5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-3-carbonyl fluoride?
The InChIKey is LYIMJKYJEXAHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F4NO2/c1-4(2)3-5-6(9(11,12)13)7(8(10)15)14-16-5/h4H,3H2,1-2H3.
What are the key properties of 5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-3-carbonyl fluoride?
5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-3-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 5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-3-carbonyl fluoride is sourced from PubChem (CID 86656394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).