3-[2-(4-fluorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carbonyl chloride

C13H11ClFNO2 — CID 54279126

IUPAC3-[2-(4-fluorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carbonyl chloride
SMILESCc1onc(CCc2ccc(F)cc2)c1C(=O)Cl
InChIInChI=1S/C13H11ClFNO2/c1-8-12(13(14)17)11(16-18-8)7-4-9-2-5-10(15)6-3-9/h2-3,5-6H,4,7H2,1H3
InChIKeyRPNUPRIQJUEEQM-UHFFFAOYSA-N
MW267.69 g/mol
LogP3.29
Rot. Bonds4

About 3-[2-(4-fluorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carbonyl chloride

3-[2-(4-fluorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carbonyl chloride (PubChem CID 54279126) has the molecular formula C13H11ClFNO2 and a molecular weight of 267.69 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carbonyl chloride.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carbonyl chloride
PubChem CID54279126
Molecular FormulaC13H11ClFNO2
Molecular Weight267.69 g/mol
Exact Mass267.05
IUPAC Name3-[2-(4-fluorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carbonyl chloride
SMILESCc1onc(CCc2ccc(F)cc2)c1C(=O)Cl
InChIInChI=1S/C13H11ClFNO2/c1-8-12(13(14)17)11(16-18-8)7-4-9-2-5-10(15)6-3-9/h2-3,5-6H,4,7H2,1H3
InChIKeyRPNUPRIQJUEEQM-UHFFFAOYSA-N
XLogP3.29
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.69
LogP ≤ 53.29
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

3-[2-(4-chlorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxylic acid;hydrochloride
CID 70609031
N-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 35702435
3-ethyl-N-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 9040097
N-[2-(4-fluorophenyl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 831462
3-[[(3,4-difluorophenyl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid
CID 138003729
1-fluoro-4-methylbenzene;1-fluoro-4-[2-(4-methylphenyl)ethyl]benzene
CID 144561335
3-(2-chloro-6-fluorophenyl)-N'-[2-(4-fluorophenyl)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide
CID 9161472
1-fluoro-4-propylbenzene;2-propylpentanoyl chloride
CID 142979821
3-ethyl-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 34993025
N-benzyl-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 50805807
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7550414
2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 9402713

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carbonyl chloride?
The IUPAC name of 3-[2-(4-fluorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carbonyl chloride (CID 54279126) is 3-[2-(4-fluorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carbonyl chloride.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carbonyl chloride?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carbonyl chloride is Cc1onc(CCc2ccc(F)cc2)c1C(=O)Cl.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carbonyl chloride?
The InChIKey is RPNUPRIQJUEEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO2/c1-8-12(13(14)17)11(16-18-8)7-4-9-2-5-10(15)6-3-9/h2-3,5-6H,4,7H2,1H3.
What are the key properties of 3-[2-(4-fluorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carbonyl chloride?
3-[2-(4-fluorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carbonyl chloride has a molecular weight of 267.69 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carbonyl chloride is sourced from PubChem (CID 54279126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).