tert-butyl 2-benzoyl-3,3,3-trifluoro-2-methylpropanoate

C15H17F3O3 — CID 102326768

IUPACtert-butyl 2-benzoyl-3,3,3-trifluoro-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H17F3O3/c1-13(2,3)21-12(20)14(4,15(16,17)18)11(19)10-8-6-5-7-9-10/h5-9H,1-4H3
InChIKeyXWEBIMSSLGWREX-UHFFFAOYSA-N
MW302.29 g/mol
LogP3.78
Rot. Bonds3

About tert-butyl 2-benzoyl-3,3,3-trifluoro-2-methylpropanoate

tert-butyl 2-benzoyl-3,3,3-trifluoro-2-methylpropanoate (PubChem CID 102326768) has the molecular formula C15H17F3O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is tert-butyl 2-benzoyl-3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-benzoyl-3,3,3-trifluoro-2-methylpropanoate
PubChem CID102326768
Molecular FormulaC15H17F3O3
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC Nametert-butyl 2-benzoyl-3,3,3-trifluoro-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H17F3O3/c1-13(2,3)21-12(20)14(4,15(16,17)18)11(19)10-8-6-5-7-9-10/h5-9H,1-4H3
InChIKeyXWEBIMSSLGWREX-UHFFFAOYSA-N
XLogP3.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 53.78
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-phenylpropanoate
CID 157450024
CID 162139404
CID 162139404
tert-butyl 2-benzoyl-3,3,3-trifluoropropanoate
CID 15001701
(2S)-2-benzoyl-2,3,3-trimethylbutanedioic acid
CID 175533382
benzoic acid;tert-butyl 2-amino-2-methylpropanoate
CID 175229994
tert-butyl (2S)-2-acetyl-2-fluoro-4-oxo-4-phenylbutanoate
CID 134947277
2,3,3,3-tetrafluoro-2-methoxy-1-phenylpropan-1-one
CID 101146953
benzoic acid;tert-butyl acetate
CID 143820890
tert-butyl 2,2,2-triphenylacetate;hydrogen peroxide
CID 174664507
2,2-difluoro-1,3-diphenylpropane-1,3-dione
CID 3317886
ethyl 2-benzoyl-2,3,3,3-tetrafluoropropanoate
CID 15698185
2,2-difluoro-1-phenylbutane-1,3-dione
CID 14793037

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzoyl-3,3,3-trifluoro-2-methylpropanoate?
The IUPAC name of tert-butyl 2-benzoyl-3,3,3-trifluoro-2-methylpropanoate (CID 102326768) is tert-butyl 2-benzoyl-3,3,3-trifluoro-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-benzoyl-3,3,3-trifluoro-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-benzoyl-3,3,3-trifluoro-2-methylpropanoate is CC(C)(C)OC(=O)C(C)(C(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of tert-butyl 2-benzoyl-3,3,3-trifluoro-2-methylpropanoate?
The InChIKey is XWEBIMSSLGWREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O3/c1-13(2,3)21-12(20)14(4,15(16,17)18)11(19)10-8-6-5-7-9-10/h5-9H,1-4H3.
What are the key properties of tert-butyl 2-benzoyl-3,3,3-trifluoro-2-methylpropanoate?
tert-butyl 2-benzoyl-3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 302.29 g/mol, XLogP of 3.78, 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-trifluoro-2-methylpropanoate is sourced from PubChem (CID 102326768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).