ethyl 3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]propanoate

C13H16BrF2NO2 — CID 106270367

IUPACethyl 3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]propanoate
SMILESCCOC(=O)CCN(C)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H16BrF2NO2/c1-3-19-12(18)6-7-17(2)8-9-11(15)5-4-10(14)13(9)16/h4-5H,3,6-8H2,1-2H3
InChIKeyJQWHBFMOGHWALG-UHFFFAOYSA-N
MW336.18 g/mol
LogP3.11
Rot. Bonds6

About ethyl 3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]propanoate

ethyl 3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]propanoate (PubChem CID 106270367) has the molecular formula C13H16BrF2NO2 and a molecular weight of 336.18 g/mol. Its IUPAC name is ethyl 3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]propanoate
PubChem CID106270367
Molecular FormulaC13H16BrF2NO2
Molecular Weight336.18 g/mol
Exact Mass335.03
IUPAC Nameethyl 3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]propanoate
SMILESCCOC(=O)CCN(C)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H16BrF2NO2/c1-3-19-12(18)6-7-17(2)8-9-11(15)5-4-10(14)13(9)16/h4-5H,3,6-8H2,1-2H3
InChIKeyJQWHBFMOGHWALG-UHFFFAOYSA-N
XLogP3.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-4-carboxylate
CID 764039
Methyl 3-{[(3-bromophenyl)methyl]amino}propanoate hydrochloride
CID 75525896
Ethyl 3-[benzyl(methyl)amino]-2-fluoropropanoate
CID 57709556
Ethyl 1-(4-bromo-3-fluorobenzyl)azetidine-3-carboxylate
CID 58415312
Methyl 1-(4-bromo-3-fluorobenzyl)azetidine-3-carboxylate
CID 59651823
Ethyl 3-(4-bromo-2-fluorobenzylamino)propanoate
CID 61963675
Ethyl 3-[Benzyl(methyl)amino]-2,2-difluoropropanoate
CID 71202447
Methyl 3-({[3-bromo-5-(trifluoromethyl)phenyl]methyl}(oxan-4-yl)amino)propanoate
CID 75496983
Ethyl 3-(4-bromo-3-fluorobenzylamino)propanoate
CID 81436823
Ethyl 3-[benzyl(2,2-difluorobutyl)amino]propanoate
CID 89747896
ethyl 3-[benzyl(methyl)amino]-2,2-difluoropropanoate;(3Z,5Z)-2-methylhepta-1,3,5-triene
CID 143471686
ethyl 3-[benzyl(ethyl)amino]-2,2-difluoropropanoate;(2Z,4Z)-hexa-2,4-diene
CID 143471959

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]propanoate?
The IUPAC name of ethyl 3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]propanoate (CID 106270367) is ethyl 3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]propanoate?
The canonical SMILES for ethyl 3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]propanoate is CCOC(=O)CCN(C)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of ethyl 3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]propanoate?
The InChIKey is JQWHBFMOGHWALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NO2/c1-3-19-12(18)6-7-17(2)8-9-11(15)5-4-10(14)13(9)16/h4-5H,3,6-8H2,1-2H3.
What are the key properties of ethyl 3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]propanoate?
ethyl 3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]propanoate has a molecular weight of 336.18 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]propanoate is sourced from PubChem (CID 106270367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).