ethyl 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate

C13H14F4O5 — CID 171898262

IUPACethyl 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccc(OC(F)(F)F)cc1F
InChIInChI=1S/C13H14F4O5/c1-2-21-11(19)6-10(18)12(20)8-4-3-7(5-9(8)14)22-13(15,16)17/h3-5,10,12,18,20H,2,6H2,1H3
InChIKeyRANCOHSCAUNGED-UHFFFAOYSA-N
MW326.24 g/mol
LogP2.07
Rot. Bonds6

About ethyl 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate

ethyl 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate (PubChem CID 171898262) has the molecular formula C13H14F4O5 and a molecular weight of 326.24 g/mol. Its IUPAC name is ethyl 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
PubChem CID171898262
Molecular FormulaC13H14F4O5
Molecular Weight326.24 g/mol
Exact Mass326.08
IUPAC Nameethyl 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccc(OC(F)(F)F)cc1F
InChIInChI=1S/C13H14F4O5/c1-2-21-11(19)6-10(18)12(20)8-4-3-7(5-9(8)14)22-13(15,16)17/h3-5,10,12,18,20H,2,6H2,1H3
InChIKeyRANCOHSCAUNGED-UHFFFAOYSA-N
XLogP2.07
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-1-[2-fluoro-4-(trifluoromethoxy)phenyl]butane-1,2-diol
CID 171882137
4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanenitrile
CID 171901845
ethyl 4-[5-amino-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
CID 171898311
ethyl 4-(4-cyano-2-fluorophenyl)-3,4-dihydroxybutanoate
CID 171897408
methyl 4-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
CID 171896468
ethyl 2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetate
CID 170909645
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2,5-difluorobenzoic acid
CID 171897959
ethyl 4-[6-amino-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutanoate
CID 171898002
ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171897902
ethyl 3-hydroxy-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 62393974
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-hydroxybenzoic acid
CID 171897743
ethyl 4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutanoate
CID 171897230

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate?
The IUPAC name of ethyl 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate (CID 171898262) is ethyl 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate.
What is the SMILES notation for ethyl 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate?
The canonical SMILES for ethyl 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate is CCOC(=O)CC(O)C(O)c1ccc(OC(F)(F)F)cc1F.
What is the InChIKey of ethyl 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate?
The InChIKey is RANCOHSCAUNGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4O5/c1-2-21-11(19)6-10(18)12(20)8-4-3-7(5-9(8)14)22-13(15,16)17/h3-5,10,12,18,20H,2,6H2,1H3.
What are the key properties of ethyl 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate?
ethyl 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate has a molecular weight of 326.24 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate is sourced from PubChem (CID 171898262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).