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

C9H12FNO2 — CID 58537190

IUPAC4-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carbonyl fluoride
SMILESCc1c(CC(C)C)noc1C(=O)F
InChIInChI=1S/C9H12FNO2/c1-5(2)4-7-6(3)8(9(10)12)13-11-7/h5H,4H2,1-3H3
InChIKeyIWEOXMJIYDKZMQ-UHFFFAOYSA-N
MW185.20 g/mol
LogP2.29
Rot. Bonds3

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

4-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carbonyl fluoride (PubChem CID 58537190) has the molecular formula C9H12FNO2 and a molecular weight of 185.20 g/mol. Its IUPAC name is 4-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carbonyl fluoride.

Molecular Properties

Compound Name4-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carbonyl fluoride
PubChem CID58537190
Molecular FormulaC9H12FNO2
Molecular Weight185.20 g/mol
Exact Mass185.09
IUPAC Name4-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carbonyl fluoride
SMILESCc1c(CC(C)C)noc1C(=O)F
InChIInChI=1S/C9H12FNO2/c1-5(2)4-7-6(3)8(9(10)12)13-11-7/h5H,4H2,1-3H3
InChIKeyIWEOXMJIYDKZMQ-UHFFFAOYSA-N
XLogP2.29
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 52.29
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

4-(Bromomethyl)-3-cyclopropyl-5-methyl-1,2-oxazole
CID 59739617
3-Isobutylisoxazole-5-carbaldehyde
CID 14366562
5-Cyclopropyl-3,4-dimethyl-1,2-oxazole
CID 18735155
5-Isobutyl-3,4-dimethylisoxazole
CID 45099049
3-Isobutyl-4-(trifluoromethyl)isoxazole-5-carbonyl fluoride
CID 58374162
trans-4-(4-Fluoro-5-methyl-isoxazol-3-yl)-cyclohexanecarboxylic acid methyl ester
CID 58509491
3-Isobutyl-4-(trifluoromethyl)isoxazole-5-carboxylic acid
CID 66955474
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
5-Isobutyl-4-(trifluoromethyl)isoxazole-3-carbonyl fluoride
CID 86656394
6-fluoro-3-methyl-5,6-dihydro-4H-cyclopenta[d][1,2]oxazole
CID 89095932

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carbonyl fluoride?
The IUPAC name of 4-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carbonyl fluoride (CID 58537190) is 4-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carbonyl fluoride.
What is the SMILES notation for 4-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carbonyl fluoride?
The canonical SMILES for 4-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carbonyl fluoride is Cc1c(CC(C)C)noc1C(=O)F.
What is the InChIKey of 4-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carbonyl fluoride?
The InChIKey is IWEOXMJIYDKZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO2/c1-5(2)4-7-6(3)8(9(10)12)13-11-7/h5H,4H2,1-3H3.
What are the key properties of 4-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carbonyl fluoride?
4-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carbonyl fluoride has a molecular weight of 185.20 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carbonyl fluoride is sourced from PubChem (CID 58537190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).