ethyl 3,4-dihydroxy-4-[2-(trifluoromethyl)-3-pyridinyl]butanoate

C12H14F3NO4 — CID 171897786

IUPACethyl 3,4-dihydroxy-4-[2-(trifluoromethyl)-3-pyridinyl]butanoate
SMILESCCOC(=O)CC(O)C(O)c1cccnc1C(F)(F)F
InChIInChI=1S/C12H14F3NO4/c1-2-20-9(18)6-8(17)10(19)7-4-3-5-16-11(7)12(13,14)15/h3-5,8,10,17,19H,2,6H2,1H3
InChIKeyZKPGXHWAEQSFLJ-UHFFFAOYSA-N
MW293.24 g/mol
LogP1.45
Rot. Bonds5

About ethyl 3,4-dihydroxy-4-[2-(trifluoromethyl)-3-pyridinyl]butanoate

ethyl 3,4-dihydroxy-4-[2-(trifluoromethyl)-3-pyridinyl]butanoate (PubChem CID 171897786) has the molecular formula C12H14F3NO4 and a molecular weight of 293.24 g/mol. Its IUPAC name is ethyl 3,4-dihydroxy-4-[2-(trifluoromethyl)-3-pyridinyl]butanoate.

Molecular Properties

Compound Nameethyl 3,4-dihydroxy-4-[2-(trifluoromethyl)-3-pyridinyl]butanoate
PubChem CID171897786
Molecular FormulaC12H14F3NO4
Molecular Weight293.24 g/mol
Exact Mass293.09
IUPAC Nameethyl 3,4-dihydroxy-4-[2-(trifluoromethyl)-3-pyridinyl]butanoate
SMILESCCOC(=O)CC(O)C(O)c1cccnc1C(F)(F)F
InChIInChI=1S/C12H14F3NO4/c1-2-20-9(18)6-8(17)10(19)7-4-3-5-16-11(7)12(13,14)15/h3-5,8,10,17,19H,2,6H2,1H3
InChIKeyZKPGXHWAEQSFLJ-UHFFFAOYSA-N
XLogP1.45
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[6-amino-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutanoate
CID 171898002
1-[2-(trifluoromethyl)-3-pyridinyl]propane-1,2,3-triol
CID 170818245
ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate
CID 171898431
2-[2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
CID 171897691
ethyl 4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171898528
ethyl 4-[5-amino-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
CID 171898311
ethyl 3,4-dihydroxy-4-isoquinolin-8-ylbutanoate
CID 171897607
ethyl 3,4-dihydroxy-4-(4-methylnaphthalen-1-yl)butanoate
CID 171898110
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)naphthalene-1-carboxylic acid
CID 171898352
ethyl 3,4-dihydroxy-4-quinolin-6-ylbutanoate
CID 171897595
ethyl 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
CID 171898262
ethyl 4-[4-formyl-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171898254

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dihydroxy-4-[2-(trifluoromethyl)-3-pyridinyl]butanoate?
The IUPAC name of ethyl 3,4-dihydroxy-4-[2-(trifluoromethyl)-3-pyridinyl]butanoate (CID 171897786) is ethyl 3,4-dihydroxy-4-[2-(trifluoromethyl)-3-pyridinyl]butanoate.
What is the SMILES notation for ethyl 3,4-dihydroxy-4-[2-(trifluoromethyl)-3-pyridinyl]butanoate?
The canonical SMILES for ethyl 3,4-dihydroxy-4-[2-(trifluoromethyl)-3-pyridinyl]butanoate is CCOC(=O)CC(O)C(O)c1cccnc1C(F)(F)F.
What is the InChIKey of ethyl 3,4-dihydroxy-4-[2-(trifluoromethyl)-3-pyridinyl]butanoate?
The InChIKey is ZKPGXHWAEQSFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4/c1-2-20-9(18)6-8(17)10(19)7-4-3-5-16-11(7)12(13,14)15/h3-5,8,10,17,19H,2,6H2,1H3.
What are the key properties of ethyl 3,4-dihydroxy-4-[2-(trifluoromethyl)-3-pyridinyl]butanoate?
ethyl 3,4-dihydroxy-4-[2-(trifluoromethyl)-3-pyridinyl]butanoate has a molecular weight of 293.24 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dihydroxy-4-[2-(trifluoromethyl)-3-pyridinyl]butanoate is sourced from PubChem (CID 171897786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).