tert-butyl 2-benzoyl-3,3,3-trifluoropropanoate

C14H15F3O3 — CID 15001701

IUPACtert-butyl 2-benzoyl-3,3,3-trifluoropropanoate
SMILESCC(C)(C)OC(=O)C(C(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H15F3O3/c1-13(2,3)20-12(19)10(14(15,16)17)11(18)9-7-5-4-6-8-9/h4-8,10H,1-3H3
InChIKeyWFFAVBRHRWEKLF-UHFFFAOYSA-N
MW288.26 g/mol
LogP3.39
Rot. Bonds3

About tert-butyl 2-benzoyl-3,3,3-trifluoropropanoate

tert-butyl 2-benzoyl-3,3,3-trifluoropropanoate (PubChem CID 15001701) has the molecular formula C14H15F3O3 and a molecular weight of 288.26 g/mol. Its IUPAC name is tert-butyl 2-benzoyl-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nametert-butyl 2-benzoyl-3,3,3-trifluoropropanoate
PubChem CID15001701
Molecular FormulaC14H15F3O3
Molecular Weight288.26 g/mol
Exact Mass288.10
IUPAC Nametert-butyl 2-benzoyl-3,3,3-trifluoropropanoate
SMILESCC(C)(C)OC(=O)C(C(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H15F3O3/c1-13(2,3)20-12(19)10(14(15,16)17)11(18)9-7-5-4-6-8-9/h4-8,10H,1-3H3
InChIKeyWFFAVBRHRWEKLF-UHFFFAOYSA-N
XLogP3.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 53.39
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

tert-butyl 2-benzoyl-3,3,3-trifluoro-2-methylpropanoate
CID 102326768
2,3-dibenzoyl-1,4-diphenyl-2-propan-2-ylbutane-1,4-dione
CID 67309998
trifluoromethyl 2-methyl-3-oxo-3-phenylpropanoate
CID 70173692
tert-butyl 3-oxo-3-phenyl-2-pyrrolidin-1-ylpropanoate
CID 70409759
2-benzoyl-3,3-dimethylbutanoic acid
CID 19596612
tert-butyl (2S,3S)-3-(benzenesulfonyl)-2-benzoylbutanoate
CID 10762873
tert-butyl 2-benzoyl-3,3,3-trifluoro-2-phenylpropanoate
CID 157450024
ditert-butyl 2-[(3-oxo-3-phenylpropanoyl)amino]propanedioate
CID 139641956
tert-butyl (2R)-2-benzamidopropanoate
CID 81004223
CID 162139404
CID 162139404
tert-butyl (2S)-2-benzamido-3-sulfanylpropanoate
CID 10564781
tert-butyl 3-(4-fluorophenyl)-2-methyl-3-oxopropanoate
CID 66337972

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzoyl-3,3,3-trifluoropropanoate?
The IUPAC name of tert-butyl 2-benzoyl-3,3,3-trifluoropropanoate (CID 15001701) is tert-butyl 2-benzoyl-3,3,3-trifluoropropanoate.
What is the SMILES notation for tert-butyl 2-benzoyl-3,3,3-trifluoropropanoate?
The canonical SMILES for tert-butyl 2-benzoyl-3,3,3-trifluoropropanoate is CC(C)(C)OC(=O)C(C(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of tert-butyl 2-benzoyl-3,3,3-trifluoropropanoate?
The InChIKey is WFFAVBRHRWEKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O3/c1-13(2,3)20-12(19)10(14(15,16)17)11(18)9-7-5-4-6-8-9/h4-8,10H,1-3H3.
What are the key properties of tert-butyl 2-benzoyl-3,3,3-trifluoropropanoate?
tert-butyl 2-benzoyl-3,3,3-trifluoropropanoate has a molecular weight of 288.26 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzoyl-3,3,3-trifluoropropanoate is sourced from PubChem (CID 15001701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).