methyl 4-(3,5-difluorophenoxy)-2-(ethylamino)butanoate

C13H17F2NO3 — CID 63033189

IUPACmethyl 4-(3,5-difluorophenoxy)-2-(ethylamino)butanoate
SMILESCCNC(CCOc1cc(F)cc(F)c1)C(=O)OC
InChIInChI=1S/C13H17F2NO3/c1-3-16-12(13(17)18-2)4-5-19-11-7-9(14)6-10(15)8-11/h6-8,12,16H,3-5H2,1-2H3
InChIKeySGFDUWOSFBLANU-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.88
Rot. Bonds7

About methyl 4-(3,5-difluorophenoxy)-2-(ethylamino)butanoate

methyl 4-(3,5-difluorophenoxy)-2-(ethylamino)butanoate (PubChem CID 63033189) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is methyl 4-(3,5-difluorophenoxy)-2-(ethylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(3,5-difluorophenoxy)-2-(ethylamino)butanoate
PubChem CID63033189
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Namemethyl 4-(3,5-difluorophenoxy)-2-(ethylamino)butanoate
SMILESCCNC(CCOc1cc(F)cc(F)c1)C(=O)OC
InChIInChI=1S/C13H17F2NO3/c1-3-16-12(13(17)18-2)4-5-19-11-7-9(14)6-10(15)8-11/h6-8,12,16H,3-5H2,1-2H3
InChIKeySGFDUWOSFBLANU-UHFFFAOYSA-N
XLogP1.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(3,5-difluorophenoxy)-2-(methylamino)butanoate
CID 63033556
methyl 2-(ethylamino)-4-(4-propoxyphenoxy)butanoate
CID 63033883
methyl 2-(ethylamino)-4-(4-methylphenoxy)butanoate
CID 63040222
methyl 2-(ethylamino)-4-(4-ethylphenoxy)butanoate
CID 63039162
methyl 2-(ethylamino)-4-(4-nitrophenoxy)butanoate
CID 63041490
methyl 2-(ethylamino)-4-methoxybutanoate
CID 63041387
methyl 4-(3-fluorophenoxy)-2-(methylamino)butanoate
CID 63040092
4-(3,5-dimethylphenoxy)-2-(ethylamino)butanoic acid
CID 55143577
methyl 2-(ethylamino)-4-(2-ethylphenoxy)butanoate
CID 55143393
methyl 4-(5-fluoro-2-methylphenoxy)-2-(propylamino)butanoate
CID 102983852
methyl 2-(propylamino)-4-(4-propylphenoxy)butanoate
CID 63034457
ethyl 2-(ethylamino)-4-(3-methylphenoxy)butanoate
CID 63041210

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,5-difluorophenoxy)-2-(ethylamino)butanoate?
The IUPAC name of methyl 4-(3,5-difluorophenoxy)-2-(ethylamino)butanoate (CID 63033189) is methyl 4-(3,5-difluorophenoxy)-2-(ethylamino)butanoate.
What is the SMILES notation for methyl 4-(3,5-difluorophenoxy)-2-(ethylamino)butanoate?
The canonical SMILES for methyl 4-(3,5-difluorophenoxy)-2-(ethylamino)butanoate is CCNC(CCOc1cc(F)cc(F)c1)C(=O)OC.
What is the InChIKey of methyl 4-(3,5-difluorophenoxy)-2-(ethylamino)butanoate?
The InChIKey is SGFDUWOSFBLANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-3-16-12(13(17)18-2)4-5-19-11-7-9(14)6-10(15)8-11/h6-8,12,16H,3-5H2,1-2H3.
What are the key properties of methyl 4-(3,5-difluorophenoxy)-2-(ethylamino)butanoate?
methyl 4-(3,5-difluorophenoxy)-2-(ethylamino)butanoate has a molecular weight of 273.28 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,5-difluorophenoxy)-2-(ethylamino)butanoate is sourced from PubChem (CID 63033189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).