ethyl 4-(3,4-difluorophenyl)-4-hydroxy-3-methylbutanoate

C13H16F2O3 — CID 146576795

IUPACethyl 4-(3,4-difluorophenyl)-4-hydroxy-3-methylbutanoate
SMILESCCOC(=O)CC(C)C(O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H16F2O3/c1-3-18-12(16)6-8(2)13(17)9-4-5-10(14)11(15)7-9/h4-5,7-8,13,17H,3,6H2,1-2H3
InChIKeyOCBMTPFWJCWKOP-UHFFFAOYSA-N
MW258.26 g/mol
LogP2.59
Rot. Bonds5

About ethyl 4-(3,4-difluorophenyl)-4-hydroxy-3-methylbutanoate

ethyl 4-(3,4-difluorophenyl)-4-hydroxy-3-methylbutanoate (PubChem CID 146576795) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is ethyl 4-(3,4-difluorophenyl)-4-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 4-(3,4-difluorophenyl)-4-hydroxy-3-methylbutanoate
PubChem CID146576795
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Nameethyl 4-(3,4-difluorophenyl)-4-hydroxy-3-methylbutanoate
SMILESCCOC(=O)CC(C)C(O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H16F2O3/c1-3-18-12(16)6-8(2)13(17)9-4-5-10(14)11(15)7-9/h4-5,7-8,13,17H,3,6H2,1-2H3
InChIKeyOCBMTPFWJCWKOP-UHFFFAOYSA-N
XLogP2.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
CID 171229658
ethyl (2R)-2-(3,4-difluorophenyl)-2-hydroxyacetate
CID 94365189
ethyl 3-(3,4-difluorophenyl)-2-hydroxybutanoate
CID 66287955
ethyl 4-(4-bromo-3-fluorophenyl)-3,4-dihydroxybutanoate
CID 171898467
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid
CID 171897642
ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171897902
ethyl N-[1-(3,4-difluorophenyl)-2-hydroxypropyl]carbamate
CID 11334430
methyl 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoate
CID 171897931
2-chloro-1-(3,4-difluorophenyl)propan-1-ol
CID 116863660
methyl 3-(3,4-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863651
ethyl (2S)-2-(3,4-difluorophenyl)-2-(methylamino)acetate
CID 51888823
ethyl 3-amino-3-(3-fluoro-4-methylphenyl)propanoate
CID 63644834

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-difluorophenyl)-4-hydroxy-3-methylbutanoate?
The IUPAC name of ethyl 4-(3,4-difluorophenyl)-4-hydroxy-3-methylbutanoate (CID 146576795) is ethyl 4-(3,4-difluorophenyl)-4-hydroxy-3-methylbutanoate.
What is the SMILES notation for ethyl 4-(3,4-difluorophenyl)-4-hydroxy-3-methylbutanoate?
The canonical SMILES for ethyl 4-(3,4-difluorophenyl)-4-hydroxy-3-methylbutanoate is CCOC(=O)CC(C)C(O)c1ccc(F)c(F)c1.
What is the InChIKey of ethyl 4-(3,4-difluorophenyl)-4-hydroxy-3-methylbutanoate?
The InChIKey is OCBMTPFWJCWKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-3-18-12(16)6-8(2)13(17)9-4-5-10(14)11(15)7-9/h4-5,7-8,13,17H,3,6H2,1-2H3.
What are the key properties of ethyl 4-(3,4-difluorophenyl)-4-hydroxy-3-methylbutanoate?
ethyl 4-(3,4-difluorophenyl)-4-hydroxy-3-methylbutanoate has a molecular weight of 258.26 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-difluorophenyl)-4-hydroxy-3-methylbutanoate is sourced from PubChem (CID 146576795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).