ethyl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate

C7H8F6O2 — CID 2737240

IUPACethyl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate
SMILESCCOC(=O)CC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H8F6O2/c1-2-15-5(14)3-4(6(8,9)10)7(11,12)13/h4H,2-3H2,1H3
InChIKeyYFOXNPBIIPXUCG-UHFFFAOYSA-N
MW238.13 g/mol
LogP2.68
Rot. Bonds3

About ethyl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate

ethyl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate (PubChem CID 2737240) has the molecular formula C7H8F6O2 and a molecular weight of 238.13 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate
PubChem CID2737240
Molecular FormulaC7H8F6O2
Molecular Weight238.13 g/mol
Exact Mass238.04
IUPAC Nameethyl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate
SMILESCCOC(=O)CC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H8F6O2/c1-2-15-5(14)3-4(6(8,9)10)7(11,12)13/h4H,2-3H2,1H3
InChIKeyYFOXNPBIIPXUCG-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.13
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate (CID 2737240) is ethyl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate is CCOC(=O)CC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate?
The InChIKey is YFOXNPBIIPXUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F6O2/c1-2-15-5(14)3-4(6(8,9)10)7(11,12)13/h4H,2-3H2,1H3.
What are the key properties of ethyl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate?
ethyl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate has a molecular weight of 238.13 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate is sourced from PubChem (CID 2737240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).