ethyl 2-fluoro-3-hydroxy-2-(trifluoromethyl)pentanoate

C8H12F4O3 — CID 15698177

IUPACethyl 2-fluoro-3-hydroxy-2-(trifluoromethyl)pentanoate
SMILESCCOC(=O)C(F)(C(O)CC)C(F)(F)F
InChIInChI=1S/C8H12F4O3/c1-3-5(13)7(9,8(10,11)12)6(14)15-4-2/h5,13H,3-4H2,1-2H3
InChIKeyHBIXHBZGDGPROI-UHFFFAOYSA-N
MW232.17 g/mol
LogP1.59
Rot. Bonds4

About ethyl 2-fluoro-3-hydroxy-2-(trifluoromethyl)pentanoate

ethyl 2-fluoro-3-hydroxy-2-(trifluoromethyl)pentanoate (PubChem CID 15698177) has the molecular formula C8H12F4O3 and a molecular weight of 232.17 g/mol. Its IUPAC name is ethyl 2-fluoro-3-hydroxy-2-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-hydroxy-2-(trifluoromethyl)pentanoate
PubChem CID15698177
Molecular FormulaC8H12F4O3
Molecular Weight232.17 g/mol
Exact Mass232.07
IUPAC Nameethyl 2-fluoro-3-hydroxy-2-(trifluoromethyl)pentanoate
SMILESCCOC(=O)C(F)(C(O)CC)C(F)(F)F
InChIInChI=1S/C8H12F4O3/c1-3-5(13)7(9,8(10,11)12)6(14)15-4-2/h5,13H,3-4H2,1-2H3
InChIKeyHBIXHBZGDGPROI-UHFFFAOYSA-N
XLogP1.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.17
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-3-hydroxy-2-(trifluoromethyl)pentanoate?
The IUPAC name of ethyl 2-fluoro-3-hydroxy-2-(trifluoromethyl)pentanoate (CID 15698177) is ethyl 2-fluoro-3-hydroxy-2-(trifluoromethyl)pentanoate.
What is the SMILES notation for ethyl 2-fluoro-3-hydroxy-2-(trifluoromethyl)pentanoate?
The canonical SMILES for ethyl 2-fluoro-3-hydroxy-2-(trifluoromethyl)pentanoate is CCOC(=O)C(F)(C(O)CC)C(F)(F)F.
What is the InChIKey of ethyl 2-fluoro-3-hydroxy-2-(trifluoromethyl)pentanoate?
The InChIKey is HBIXHBZGDGPROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F4O3/c1-3-5(13)7(9,8(10,11)12)6(14)15-4-2/h5,13H,3-4H2,1-2H3.
What are the key properties of ethyl 2-fluoro-3-hydroxy-2-(trifluoromethyl)pentanoate?
ethyl 2-fluoro-3-hydroxy-2-(trifluoromethyl)pentanoate has a molecular weight of 232.17 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-hydroxy-2-(trifluoromethyl)pentanoate is sourced from PubChem (CID 15698177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).