trifluoromethyl 2-methyl-3-oxo-3-phenylpropanoate

C11H9F3O3 — CID 70173692

IUPACtrifluoromethyl 2-methyl-3-oxo-3-phenylpropanoate
SMILESCC(C(=O)OC(F)(F)F)C(=O)c1ccccc1
InChIInChI=1S/C11H9F3O3/c1-7(10(16)17-11(12,13)14)9(15)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyGSHYQVQHYMLXIG-UHFFFAOYSA-N
MW246.18 g/mol
LogP2.57
Rot. Bonds3

About trifluoromethyl 2-methyl-3-oxo-3-phenylpropanoate

trifluoromethyl 2-methyl-3-oxo-3-phenylpropanoate (PubChem CID 70173692) has the molecular formula C11H9F3O3 and a molecular weight of 246.18 g/mol. Its IUPAC name is trifluoromethyl 2-methyl-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nametrifluoromethyl 2-methyl-3-oxo-3-phenylpropanoate
PubChem CID70173692
Molecular FormulaC11H9F3O3
Molecular Weight246.18 g/mol
Exact Mass246.05
IUPAC Nametrifluoromethyl 2-methyl-3-oxo-3-phenylpropanoate
SMILESCC(C(=O)OC(F)(F)F)C(=O)c1ccccc1
InChIInChI=1S/C11H9F3O3/c1-7(10(16)17-11(12,13)14)9(15)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyGSHYQVQHYMLXIG-UHFFFAOYSA-N
XLogP2.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 52.57
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

methoxycarbonyl 2-methyl-3-oxo-3-phenylpropanoate
CID 174535402
tert-butyl 3-(4-fluorophenyl)-2-methyl-3-oxopropanoate
CID 66337972
2-methyl-3-oxo-3-phenylpropanethioamide
CID 91606051
tert-butyl 2-benzoyl-3,3,3-trifluoropropanoate
CID 15001701
2-methyl-3-oxo-3-phenylpropanoate
CID 23290395
5,5,5-trifluoro-2,4-dimethyl-1-phenylpentan-1-one
CID 54076054
tert-butyl 2-methyl-3-(4-methylphenyl)-3-oxopropanoate
CID 66338337
(2S,3R)-4,4,4-trifluoro-3-hydroxy-2-methyl-1-phenylbutan-1-one
CID 101153138
tert-butyl 2-methyl-3-oxo-3-pyridin-4-ylpropanoate
CID 66338711
N-hydroxy-2-methyl-3-oxo-3-phenylpropanamide
CID 3725961
3-amino-4,4,4-trifluoro-3-hydroxy-1-phenyl-2-propan-2-ylbutan-1-one
CID 23290079
benzamide;trifluoromethyl 2,2,2-trifluoroacetate
CID 87606845

Frequently Asked Questions

What is the IUPAC name of trifluoromethyl 2-methyl-3-oxo-3-phenylpropanoate?
The IUPAC name of trifluoromethyl 2-methyl-3-oxo-3-phenylpropanoate (CID 70173692) is trifluoromethyl 2-methyl-3-oxo-3-phenylpropanoate.
What is the SMILES notation for trifluoromethyl 2-methyl-3-oxo-3-phenylpropanoate?
The canonical SMILES for trifluoromethyl 2-methyl-3-oxo-3-phenylpropanoate is CC(C(=O)OC(F)(F)F)C(=O)c1ccccc1.
What is the InChIKey of trifluoromethyl 2-methyl-3-oxo-3-phenylpropanoate?
The InChIKey is GSHYQVQHYMLXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O3/c1-7(10(16)17-11(12,13)14)9(15)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of trifluoromethyl 2-methyl-3-oxo-3-phenylpropanoate?
trifluoromethyl 2-methyl-3-oxo-3-phenylpropanoate has a molecular weight of 246.18 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl 2-methyl-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 70173692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).