ethyl 4,4,4-trifluoro-2-hydroxybutanoate

C6H9F3O3 — CID 19805842

IUPACethyl 4,4,4-trifluoro-2-hydroxybutanoate
SMILESCCOC(=O)C(O)CC(F)(F)F
InChIInChI=1S/C6H9F3O3/c1-2-12-5(11)4(10)3-6(7,8)9/h4,10H,2-3H2,1H3
InChIKeyPKVDCFAPMLPQJB-UHFFFAOYSA-N
MW186.13 g/mol
LogP0.86
Rot. Bonds3

About ethyl 4,4,4-trifluoro-2-hydroxybutanoate

ethyl 4,4,4-trifluoro-2-hydroxybutanoate (PubChem CID 19805842) has the molecular formula C6H9F3O3 and a molecular weight of 186.13 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-2-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-2-hydroxybutanoate
PubChem CID19805842
Molecular FormulaC6H9F3O3
Molecular Weight186.13 g/mol
Exact Mass186.05
IUPAC Nameethyl 4,4,4-trifluoro-2-hydroxybutanoate
SMILESCCOC(=O)C(O)CC(F)(F)F
InChIInChI=1S/C6H9F3O3/c1-2-12-5(11)4(10)3-6(7,8)9/h4,10H,2-3H2,1H3
InChIKeyPKVDCFAPMLPQJB-UHFFFAOYSA-N
XLogP0.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.13
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl 4,4,4-trifluoro-2-formylbutanoate
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ethyl (2R)-2-amino-5,5,5-trifluoropentanoate
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ethyl (2S)-2-amino-5,5,5-trifluoropentanoate;hydrochloride
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diethyl 2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]propanedioate
CID 129383390
ethyl 2-chloro-2-hydroxyacetate
CID 19966506
ethyl (2R,3S)-2-amino-4,4,4-trifluoro-3-hydroxybutanoate
CID 118989031
ethyl (2R,3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate
CID 7154340
ethyl (2S)-2-amino-4-fluoro-4-methylpentanoate;hydrochloride
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CID 88933310

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-2-hydroxybutanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-2-hydroxybutanoate (CID 19805842) is ethyl 4,4,4-trifluoro-2-hydroxybutanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-2-hydroxybutanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-2-hydroxybutanoate is CCOC(=O)C(O)CC(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-2-hydroxybutanoate?
The InChIKey is PKVDCFAPMLPQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O3/c1-2-12-5(11)4(10)3-6(7,8)9/h4,10H,2-3H2,1H3.
What are the key properties of ethyl 4,4,4-trifluoro-2-hydroxybutanoate?
ethyl 4,4,4-trifluoro-2-hydroxybutanoate has a molecular weight of 186.13 g/mol, XLogP of 0.86, 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-2-hydroxybutanoate is sourced from PubChem (CID 19805842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).