propyl 2,2,4-trifluoro-3-oxobutanoate

C7H9F3O3 — CID 87974740

IUPACpropyl 2,2,4-trifluoro-3-oxobutanoate
SMILESCCCOC(=O)C(F)(F)C(=O)CF
InChIInChI=1S/C7H9F3O3/c1-2-3-13-6(12)7(9,10)5(11)4-8/h2-4H2,1H3
InChIKeyXNYWWWJXIHOKQN-UHFFFAOYSA-N
MW198.14 g/mol
LogP1.11
Rot. Bonds5

About propyl 2,2,4-trifluoro-3-oxobutanoate

propyl 2,2,4-trifluoro-3-oxobutanoate (PubChem CID 87974740) has the molecular formula C7H9F3O3 and a molecular weight of 198.14 g/mol. Its IUPAC name is propyl 2,2,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Namepropyl 2,2,4-trifluoro-3-oxobutanoate
PubChem CID87974740
Molecular FormulaC7H9F3O3
Molecular Weight198.14 g/mol
Exact Mass198.05
IUPAC Namepropyl 2,2,4-trifluoro-3-oxobutanoate
SMILESCCCOC(=O)C(F)(F)C(=O)CF
InChIInChI=1S/C7H9F3O3/c1-2-3-13-6(12)7(9,10)5(11)4-8/h2-4H2,1H3
InChIKeyXNYWWWJXIHOKQN-UHFFFAOYSA-N
XLogP1.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.14
LogP ≤ 51.11
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

propyl 2,2-difluorobutanoate
CID 88537819
dihexyl 2,2-difluoropropanedioate
CID 154336764
propyl 2-fluoroacetate
CID 24957
propyl 3-bromo-3,3-dichloro-2,2-difluoropropanoate
CID 141447720
propyl 2-amino-2-methylpropanoate;hydrochloride
CID 134284248
propyl 2,2-difluoro-2-methoxysulfonylacetate
CID 58070631
3-[2-(2-carboxylato-2,2-difluoroacetyl)oxyethoxy]-2,2-difluoro-3-oxopropanoate
CID 58616418
3-ethoxy-2,2-difluoro-3-oxopropanoate
CID 154057917
propyl (2S)-2-amino-2-methylbutanoate
CID 92977098
azane;propyl 2,2-dipropylpentanoate
CID 87112478
propyl 2,2-dimethylhexadecanoate
CID 57107993
diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate
CID 86616588

Frequently Asked Questions

What is the IUPAC name of propyl 2,2,4-trifluoro-3-oxobutanoate?
The IUPAC name of propyl 2,2,4-trifluoro-3-oxobutanoate (CID 87974740) is propyl 2,2,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for propyl 2,2,4-trifluoro-3-oxobutanoate?
The canonical SMILES for propyl 2,2,4-trifluoro-3-oxobutanoate is CCCOC(=O)C(F)(F)C(=O)CF.
What is the InChIKey of propyl 2,2,4-trifluoro-3-oxobutanoate?
The InChIKey is XNYWWWJXIHOKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O3/c1-2-3-13-6(12)7(9,10)5(11)4-8/h2-4H2,1H3.
What are the key properties of propyl 2,2,4-trifluoro-3-oxobutanoate?
propyl 2,2,4-trifluoro-3-oxobutanoate has a molecular weight of 198.14 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2,2,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 87974740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).