methyl 3-(3,4-difluorophenyl)-2-ethyl-3-hydroxybutanoate

C13H16F2O3 — CID 62394404

IUPACmethyl 3-(3,4-difluorophenyl)-2-ethyl-3-hydroxybutanoate
SMILESCCC(C(=O)OC)C(C)(O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H16F2O3/c1-4-9(12(16)18-3)13(2,17)8-5-6-10(14)11(15)7-8/h5-7,9,17H,4H2,1-3H3
InChIKeyLSPSFYMNYBNSID-UHFFFAOYSA-N
MW258.26 g/mol
LogP2.37
Rot. Bonds4

About methyl 3-(3,4-difluorophenyl)-2-ethyl-3-hydroxybutanoate

methyl 3-(3,4-difluorophenyl)-2-ethyl-3-hydroxybutanoate (PubChem CID 62394404) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is methyl 3-(3,4-difluorophenyl)-2-ethyl-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-difluorophenyl)-2-ethyl-3-hydroxybutanoate
PubChem CID62394404
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Namemethyl 3-(3,4-difluorophenyl)-2-ethyl-3-hydroxybutanoate
SMILESCCC(C(=O)OC)C(C)(O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H16F2O3/c1-4-9(12(16)18-3)13(2,17)8-5-6-10(14)11(15)7-8/h5-7,9,17H,4H2,1-3H3
InChIKeyLSPSFYMNYBNSID-UHFFFAOYSA-N
XLogP2.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(4-bromophenyl)-2-ethyl-3-hydroxybutanoate
CID 62394591
methyl 3-(4-bromo-2-fluorophenyl)-2-ethyl-3-hydroxybutanoate
CID 82972914
methyl 3-(3,5-dihydroxyphenyl)-2-ethyl-3-hydroxybutanoate
CID 107707781
methyl 3-(2,5-dichlorophenyl)-2-ethyl-3-hydroxybutanoate
CID 62394589
2-(3,4-difluorophenyl)-3-methylbutan-2-ol
CID 62802016
ethyl (2S)-2-(3,4-difluorophenyl)-2-hydroxypropanoate
CID 94376533
ethyl 2-(3,4-difluorophenyl)-2-hydroxypropanoate
CID 62215035
methyl 3-(3-chloro-4-fluorophenyl)-3-hydroxy-2-methylbutanoate
CID 55071407
2-(butan-2-ylamino)-2-(3,4-difluorophenyl)propanamide
CID 54908455
ethyl (3S)-3-(3,4-difluorophenyl)-3-hydroxybutanoate
CID 94425144
methyl 2-ethyl-4-(2-fluorophenyl)-3-hydroxy-3-methylbutanoate
CID 114834429
methyl 2-(3,4-difluorophenyl)-2-(propan-2-ylamino)propanoate
CID 54919578

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-difluorophenyl)-2-ethyl-3-hydroxybutanoate?
The IUPAC name of methyl 3-(3,4-difluorophenyl)-2-ethyl-3-hydroxybutanoate (CID 62394404) is methyl 3-(3,4-difluorophenyl)-2-ethyl-3-hydroxybutanoate.
What is the SMILES notation for methyl 3-(3,4-difluorophenyl)-2-ethyl-3-hydroxybutanoate?
The canonical SMILES for methyl 3-(3,4-difluorophenyl)-2-ethyl-3-hydroxybutanoate is CCC(C(=O)OC)C(C)(O)c1ccc(F)c(F)c1.
What is the InChIKey of methyl 3-(3,4-difluorophenyl)-2-ethyl-3-hydroxybutanoate?
The InChIKey is LSPSFYMNYBNSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-4-9(12(16)18-3)13(2,17)8-5-6-10(14)11(15)7-8/h5-7,9,17H,4H2,1-3H3.
What are the key properties of methyl 3-(3,4-difluorophenyl)-2-ethyl-3-hydroxybutanoate?
methyl 3-(3,4-difluorophenyl)-2-ethyl-3-hydroxybutanoate has a molecular weight of 258.26 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-difluorophenyl)-2-ethyl-3-hydroxybutanoate is sourced from PubChem (CID 62394404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).