methyl 3-[2-(3,4-difluorophenyl)ethyl-methylamino]propanoate

C13H17F2NO2 — CID 115232572

IUPACmethyl 3-[2-(3,4-difluorophenyl)ethyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)CCc1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO2/c1-16(8-6-13(17)18-2)7-5-10-3-4-11(14)12(15)9-10/h3-4,9H,5-8H2,1-2H3
InChIKeyJPHJQJIKYXUGHZ-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.00
Rot. Bonds6

About methyl 3-[2-(3,4-difluorophenyl)ethyl-methylamino]propanoate

methyl 3-[2-(3,4-difluorophenyl)ethyl-methylamino]propanoate (PubChem CID 115232572) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is methyl 3-[2-(3,4-difluorophenyl)ethyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(3,4-difluorophenyl)ethyl-methylamino]propanoate
PubChem CID115232572
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Namemethyl 3-[2-(3,4-difluorophenyl)ethyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)CCc1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO2/c1-16(8-6-13(17)18-2)7-5-10-3-4-11(14)12(15)9-10/h3-4,9H,5-8H2,1-2H3
InChIKeyJPHJQJIKYXUGHZ-UHFFFAOYSA-N
XLogP2.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[2-(4-chlorophenyl)ethyl-methylamino]propanoate
CID 115232554
ethyl 3-[(3,4-difluorophenyl)methyl-methylamino]propanoate
CID 113221274
methyl 2-[(3,4-difluorophenyl)methyl-methylamino]acetate
CID 78912327
methyl 2-[3-(3,4-difluorophenyl)propanoyl-methylamino]acetate
CID 43431151
methyl 3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoate
CID 115232585
methyl 3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]propanoate
CID 115232567
methyl 5-(3,4-difluorophenyl)-4-oxopentanoate
CID 63899481
N'-[2-(3,4-difluorophenyl)ethyl]-N'-methylpropane-1,3-diamine
CID 115197450
methyl 3-[(3,4-difluorophenyl)methylamino]propanoate
CID 43088323
methyl 4-[2-(4-ethylphenyl)ethyl-methylamino]butanoate
CID 115233508
N-[2-(3,4-difluorophenyl)ethyl]-N-methyl-4-oxopentanamide
CID 115176980
methyl 3-[(3,4-difluorophenyl)methyl-[(2R)-2-ethoxypropanoyl]amino]propanoate
CID 95339526

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3,4-difluorophenyl)ethyl-methylamino]propanoate?
The IUPAC name of methyl 3-[2-(3,4-difluorophenyl)ethyl-methylamino]propanoate (CID 115232572) is methyl 3-[2-(3,4-difluorophenyl)ethyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[2-(3,4-difluorophenyl)ethyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[2-(3,4-difluorophenyl)ethyl-methylamino]propanoate is COC(=O)CCN(C)CCc1ccc(F)c(F)c1.
What is the InChIKey of methyl 3-[2-(3,4-difluorophenyl)ethyl-methylamino]propanoate?
The InChIKey is JPHJQJIKYXUGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-16(8-6-13(17)18-2)7-5-10-3-4-11(14)12(15)9-10/h3-4,9H,5-8H2,1-2H3.
What are the key properties of methyl 3-[2-(3,4-difluorophenyl)ethyl-methylamino]propanoate?
methyl 3-[2-(3,4-difluorophenyl)ethyl-methylamino]propanoate has a molecular weight of 257.28 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3,4-difluorophenyl)ethyl-methylamino]propanoate is sourced from PubChem (CID 115232572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).