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

C13H17F2NO2 — CID 62012016

IUPACethyl 3-[(2,3-difluorophenyl)methyl-methylamino]propanoate
SMILESCCOC(=O)CCN(C)Cc1cccc(F)c1F
InChIInChI=1S/C13H17F2NO2/c1-3-18-12(17)7-8-16(2)9-10-5-4-6-11(14)13(10)15/h4-6H,3,7-9H2,1-2H3
InChIKeyKUVUPGJLUPQVGG-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.35
Rot. Bonds6

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

ethyl 3-[(2,3-difluorophenyl)methyl-methylamino]propanoate (PubChem CID 62012016) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is ethyl 3-[(2,3-difluorophenyl)methyl-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2,3-difluorophenyl)methyl-methylamino]propanoate
PubChem CID62012016
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Nameethyl 3-[(2,3-difluorophenyl)methyl-methylamino]propanoate
SMILESCCOC(=O)CCN(C)Cc1cccc(F)c1F
InChIInChI=1S/C13H17F2NO2/c1-3-18-12(17)7-8-16(2)9-10-5-4-6-11(14)13(10)15/h4-6H,3,7-9H2,1-2H3
InChIKeyKUVUPGJLUPQVGG-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[[2-(2-methoxy-2-oxoethyl)phenyl]methyl-methylamino]propanoate
CID 115463319
ethyl 3-[methyl-[(2-nitrophenyl)methyl]amino]propanoate
CID 61372410
ethyl 2-[2-(2-fluorophenyl)ethyl-methylamino]acetate
CID 115257573
3-[(2,3-difluorophenyl)methyl-methylamino]propanimidamide
CID 43658900
ethyl 4-[(2,3-difluorophenyl)methylamino]butanoate
CID 60720227
2-(N-(3-ethoxy-3-oxopropyl)-2,3-difluoroanilino)acetic acid
CID 23052753
ethyl 3-[(3,4-difluorophenyl)methyl-methylamino]propanoate
CID 113221274
3-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 60647903
ethyl 3-[(2-fluoro-6-hydroxybenzoyl)-methylamino]propanoate
CID 104917099
ethyl 3-[[2-(aminomethyl)-4-fluorophenyl]methyl-methylamino]propanoate
CID 63380921
ethyl 3-[(5-fluoroquinolin-8-yl)methyl-methylamino]propanoate
CID 62013386
ethyl 3-[[4-(aminomethyl)phenyl]methyl-methylamino]propanoate
CID 63380492

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,3-difluorophenyl)methyl-methylamino]propanoate?
The IUPAC name of ethyl 3-[(2,3-difluorophenyl)methyl-methylamino]propanoate (CID 62012016) is ethyl 3-[(2,3-difluorophenyl)methyl-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[(2,3-difluorophenyl)methyl-methylamino]propanoate?
The canonical SMILES for ethyl 3-[(2,3-difluorophenyl)methyl-methylamino]propanoate is CCOC(=O)CCN(C)Cc1cccc(F)c1F.
What is the InChIKey of ethyl 3-[(2,3-difluorophenyl)methyl-methylamino]propanoate?
The InChIKey is KUVUPGJLUPQVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-3-18-12(17)7-8-16(2)9-10-5-4-6-11(14)13(10)15/h4-6H,3,7-9H2,1-2H3.
What are the key properties of ethyl 3-[(2,3-difluorophenyl)methyl-methylamino]propanoate?
ethyl 3-[(2,3-difluorophenyl)methyl-methylamino]propanoate has a molecular weight of 257.28 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,3-difluorophenyl)methyl-methylamino]propanoate is sourced from PubChem (CID 62012016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).