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

C7H8F6O3 — CID 25146776

IUPACethyl 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate
SMILESCCOC(=O)CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H8F6O3/c1-2-16-4(14)3-5(15,6(8,9)10)7(11,12)13/h15H,2-3H2,1H3
InChIKeyZVWBWGPBZGNCTP-UHFFFAOYSA-N
MW254.13 g/mol
LogP1.80
Rot. Bonds3

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

ethyl 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate (PubChem CID 25146776) has the molecular formula C7H8F6O3 and a molecular weight of 254.13 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate
PubChem CID25146776
Molecular FormulaC7H8F6O3
Molecular Weight254.13 g/mol
Exact Mass254.04
IUPAC Nameethyl 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate
SMILESCCOC(=O)CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H8F6O3/c1-2-16-4(14)3-5(15,6(8,9)10)7(11,12)13/h15H,2-3H2,1H3
InChIKeyZVWBWGPBZGNCTP-UHFFFAOYSA-N
XLogP1.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate (CID 25146776) is ethyl 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate is CCOC(=O)CC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate?
The InChIKey is ZVWBWGPBZGNCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F6O3/c1-2-16-4(14)3-5(15,6(8,9)10)7(11,12)13/h15H,2-3H2,1H3.
What are the key properties of ethyl 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate?
ethyl 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate has a molecular weight of 254.13 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate is sourced from PubChem (CID 25146776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).