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

C20H19F3O3 — CID 157450024

IUPACtert-butyl 2-benzoyl-3,3,3-trifluoro-2-phenylpropanoate
SMILESCC(C)(C)OC(=O)C(C(=O)c1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H19F3O3/c1-18(2,3)26-17(25)19(20(21,22)23,15-12-8-5-9-13-15)16(24)14-10-6-4-7-11-14/h4-13H,1-3H3
InChIKeyJGHRJDQHOUTZCU-UHFFFAOYSA-N
MW364.36 g/mol
LogP4.71
Rot. Bonds4

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

tert-butyl 2-benzoyl-3,3,3-trifluoro-2-phenylpropanoate (PubChem CID 157450024) has the molecular formula C20H19F3O3 and a molecular weight of 364.36 g/mol. Its IUPAC name is tert-butyl 2-benzoyl-3,3,3-trifluoro-2-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-benzoyl-3,3,3-trifluoro-2-phenylpropanoate
PubChem CID157450024
Molecular FormulaC20H19F3O3
Molecular Weight364.36 g/mol
Exact Mass364.13
IUPAC Nametert-butyl 2-benzoyl-3,3,3-trifluoro-2-phenylpropanoate
SMILESCC(C)(C)OC(=O)C(C(=O)c1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H19F3O3/c1-18(2,3)26-17(25)19(20(21,22)23,15-12-8-5-9-13-15)16(24)14-10-6-4-7-11-14/h4-13H,1-3H3
InChIKeyJGHRJDQHOUTZCU-UHFFFAOYSA-N
XLogP4.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 2-benzoyl-3,3,3-trifluoro-2-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-benzoyl-3,3,3-trifluoro-2-methylpropanoate
CID 102326768
tert-butyl 2,2,2-triphenylacetate;hydrogen peroxide
CID 174664507
tert-butyl 2-benzoyl-3,3,3-trifluoropropanoate
CID 15001701
tert-butyl acetate;trifluoromethylbenzene
CID 135377327
benzoic acid;tert-butyl 2-amino-2-methylpropanoate
CID 175229994
tert-butyl (2S)-2-acetyl-2-fluoro-4-oxo-4-phenylbutanoate
CID 134947277
CID 162139404
CID 162139404
tert-butyl 3-methyl-2-oxo-3-phenylbutanoate
CID 158932795
2,3,3,3-tetrafluoro-2-methoxy-1-phenylpropan-1-one
CID 101146953
O-tert-butyl benzenecarbothioate
CID 56986939
benzoic acid;tert-butyl acetate
CID 143820890
2,2-difluoro-1,3-diphenylpropane-1,3-dione
CID 3317886

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzoyl-3,3,3-trifluoro-2-phenylpropanoate?
The IUPAC name of tert-butyl 2-benzoyl-3,3,3-trifluoro-2-phenylpropanoate (CID 157450024) is tert-butyl 2-benzoyl-3,3,3-trifluoro-2-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-benzoyl-3,3,3-trifluoro-2-phenylpropanoate?
The canonical SMILES for tert-butyl 2-benzoyl-3,3,3-trifluoro-2-phenylpropanoate is CC(C)(C)OC(=O)C(C(=O)c1ccccc1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of tert-butyl 2-benzoyl-3,3,3-trifluoro-2-phenylpropanoate?
The InChIKey is JGHRJDQHOUTZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O3/c1-18(2,3)26-17(25)19(20(21,22)23,15-12-8-5-9-13-15)16(24)14-10-6-4-7-11-14/h4-13H,1-3H3.
What are the key properties of tert-butyl 2-benzoyl-3,3,3-trifluoro-2-phenylpropanoate?
tert-butyl 2-benzoyl-3,3,3-trifluoro-2-phenylpropanoate has a molecular weight of 364.36 g/mol, XLogP of 4.71, 4 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-phenylpropanoate is sourced from PubChem (CID 157450024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).