ethyl 4,4,4-trifluoro-2-formylbutanoate

C7H9F3O3 — CID 10997959

IUPACethyl 4,4,4-trifluoro-2-formylbutanoate
SMILESCCOC(=O)C(C=O)CC(F)(F)F
InChIInChI=1S/C7H9F3O3/c1-2-13-6(12)5(4-11)3-7(8,9)10/h4-5H,2-3H2,1H3
InChIKeyBFPJWUJORNQROW-UHFFFAOYSA-N
MW198.14 g/mol
LogP1.32
Rot. Bonds4

About ethyl 4,4,4-trifluoro-2-formylbutanoate

ethyl 4,4,4-trifluoro-2-formylbutanoate (PubChem CID 10997959) has the molecular formula C7H9F3O3 and a molecular weight of 198.14 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-2-formylbutanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-2-formylbutanoate
PubChem CID10997959
Molecular FormulaC7H9F3O3
Molecular Weight198.14 g/mol
Exact Mass198.05
IUPAC Nameethyl 4,4,4-trifluoro-2-formylbutanoate
SMILESCCOC(=O)C(C=O)CC(F)(F)F
InChIInChI=1S/C7H9F3O3/c1-2-13-6(12)5(4-11)3-7(8,9)10/h4-5H,2-3H2,1H3
InChIKeyBFPJWUJORNQROW-UHFFFAOYSA-N
XLogP1.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.14
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4,4,4-trifluoro-2-hydroxybutanoate
CID 19805842
4,4,4-trifluoro-3-oxo-2-(2,2,2-trifluoroethyl)butanal
CID 137451351
ethyl 2-formylheptanoate
CID 13330717
ethyl 4,4,4-trifluoro-2-formyl-3-oxobutanoate
CID 90691327
ethyl 4,4,4-trifluoro-2-formylbutanoate;2-[2-(4-fluorophenyl)ethyl]-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 159579274
ethyl (2R)-2-amino-5,5,5-trifluoropentanoate
CID 95378431
diethyl 2-oxo-3-(2,2,2-trifluoroethyl)butanedioate
CID 87855396
ethyl (2S)-2-amino-5,5,5-trifluoropentanoate;hydrochloride
CID 154727174
ethyl 2-formyl-3,3-dimethylbutanoate
CID 90419513
ethyl (2S)-2-amino-4-fluoro-4-methylpentanoate;hydrochloride
CID 71743234
ethane;ethyl 2-benzyl-3-oxopropanoate
CID 91521387
ethyl (2S)-2-amino-4-oxobutanoate
CID 174339605

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-2-formylbutanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-2-formylbutanoate (CID 10997959) is ethyl 4,4,4-trifluoro-2-formylbutanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-2-formylbutanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-2-formylbutanoate is CCOC(=O)C(C=O)CC(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-2-formylbutanoate?
The InChIKey is BFPJWUJORNQROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O3/c1-2-13-6(12)5(4-11)3-7(8,9)10/h4-5H,2-3H2,1H3.
What are the key properties of ethyl 4,4,4-trifluoro-2-formylbutanoate?
ethyl 4,4,4-trifluoro-2-formylbutanoate has a molecular weight of 198.14 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-2-formylbutanoate is sourced from PubChem (CID 10997959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).