3-(4-fluorophenyl)butanoyl 2,2-dimethylpropanoate

C15H19FO3 — CID 11219324

IUPAC3-(4-fluorophenyl)butanoyl 2,2-dimethylpropanoate
SMILESCC(CC(=O)OC(=O)C(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C15H19FO3/c1-10(11-5-7-12(16)8-6-11)9-13(17)19-14(18)15(2,3)4/h5-8,10H,9H2,1-4H3
InChIKeyVHLZBLMKGMMPMD-UHFFFAOYSA-N
MW266.31 g/mol
LogP3.44
Rot. Bonds3

About 3-(4-fluorophenyl)butanoyl 2,2-dimethylpropanoate

3-(4-fluorophenyl)butanoyl 2,2-dimethylpropanoate (PubChem CID 11219324) has the molecular formula C15H19FO3 and a molecular weight of 266.31 g/mol. Its IUPAC name is 3-(4-fluorophenyl)butanoyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-(4-fluorophenyl)butanoyl 2,2-dimethylpropanoate
PubChem CID11219324
Molecular FormulaC15H19FO3
Molecular Weight266.31 g/mol
Exact Mass266.13
IUPAC Name3-(4-fluorophenyl)butanoyl 2,2-dimethylpropanoate
SMILESCC(CC(=O)OC(=O)C(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C15H19FO3/c1-10(11-5-7-12(16)8-6-11)9-13(17)19-14(18)15(2,3)4/h5-8,10H,9H2,1-4H3
InChIKeyVHLZBLMKGMMPMD-UHFFFAOYSA-N
XLogP3.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-(4-fluorophenyl)hex-1-en-3-one
CID 144795052
(4-benzamidophenyl) 3-(4-fluorophenyl)butanoate
CID 55923570
1-(4,4-dimethylpentan-2-yl)-4-fluorobenzene
CID 157107563
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)butanoate
CID 60541629
(2,5-dimethoxyphenyl)methyl 3-(4-fluorophenyl)butanoate
CID 60541598
(3-carbamoylphenyl)methyl 3-(4-fluorophenyl)butanoate
CID 60541514
3-(4-fluorophenyl)-4,4-dimethylpentanamide
CID 82080473
(2R)-2-[3-(4-fluorophenyl)butanoylamino]propanoic acid
CID 119244525
(2R)-2-(4-fluorophenyl)propan-1-ol
CID 12969934
ethyl 3-[[(3S)-3-(4-fluorophenyl)butanoyl]amino]propanoate
CID 94800030
methyl (3S)-3-(4-methylphenyl)butanoate
CID 10511947
(3S)-3-(4-fluorophenyl)-4-methoxy-4-methylpentanamide
CID 158718442

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)butanoyl 2,2-dimethylpropanoate?
The IUPAC name of 3-(4-fluorophenyl)butanoyl 2,2-dimethylpropanoate (CID 11219324) is 3-(4-fluorophenyl)butanoyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-(4-fluorophenyl)butanoyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-(4-fluorophenyl)butanoyl 2,2-dimethylpropanoate is CC(CC(=O)OC(=O)C(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)butanoyl 2,2-dimethylpropanoate?
The InChIKey is VHLZBLMKGMMPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO3/c1-10(11-5-7-12(16)8-6-11)9-13(17)19-14(18)15(2,3)4/h5-8,10H,9H2,1-4H3.
What are the key properties of 3-(4-fluorophenyl)butanoyl 2,2-dimethylpropanoate?
3-(4-fluorophenyl)butanoyl 2,2-dimethylpropanoate has a molecular weight of 266.31 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)butanoyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11219324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).