ethane;ethyl 4,4,4-trifluoro-3-oxobutanoate

C8H13F3O3 — CID 142046858

IUPACethane;ethyl 4,4,4-trifluoro-3-oxobutanoate
SMILESCC.CCOC(=O)CC(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O3.C2H6/c1-2-12-5(11)3-4(10)6(7,8)9;1-2/h2-3H2,1H3;1-2H3
InChIKeyBKIFROVLUPIOKR-UHFFFAOYSA-N
MW214.18 g/mol
LogP2.10
Rot. Bonds3

About ethane;ethyl 4,4,4-trifluoro-3-oxobutanoate

ethane;ethyl 4,4,4-trifluoro-3-oxobutanoate (PubChem CID 142046858) has the molecular formula C8H13F3O3 and a molecular weight of 214.18 g/mol. Its IUPAC name is ethane;ethyl 4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Nameethane;ethyl 4,4,4-trifluoro-3-oxobutanoate
PubChem CID142046858
Molecular FormulaC8H13F3O3
Molecular Weight214.18 g/mol
Exact Mass214.08
IUPAC Nameethane;ethyl 4,4,4-trifluoro-3-oxobutanoate
SMILESCC.CCOC(=O)CC(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O3.C2H6/c1-2-12-5(11)3-4(10)6(7,8)9;1-2/h2-3H2,1H3;1-2H3
InChIKeyBKIFROVLUPIOKR-UHFFFAOYSA-N
XLogP2.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 52.10
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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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of ethane;ethyl 4,4,4-trifluoro-3-oxobutanoate (CID 142046858) is ethane;ethyl 4,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for ethane;ethyl 4,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for ethane;ethyl 4,4,4-trifluoro-3-oxobutanoate is CC.CCOC(=O)CC(=O)C(F)(F)F.
What is the InChIKey of ethane;ethyl 4,4,4-trifluoro-3-oxobutanoate?
The InChIKey is BKIFROVLUPIOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O3.C2H6/c1-2-12-5(11)3-4(10)6(7,8)9;1-2/h2-3H2,1H3;1-2H3.
What are the key properties of ethane;ethyl 4,4,4-trifluoro-3-oxobutanoate?
ethane;ethyl 4,4,4-trifluoro-3-oxobutanoate has a molecular weight of 214.18 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 142046858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).