ethyl 3-[(3-bromo-5-fluorophenyl)methyl-methylamino]propanoate

C13H17BrFNO2 — CID 79671860

IUPACethyl 3-[(3-bromo-5-fluorophenyl)methyl-methylamino]propanoate
SMILESCCOC(=O)CCN(C)Cc1cc(F)cc(Br)c1
InChIInChI=1S/C13H17BrFNO2/c1-3-18-13(17)4-5-16(2)9-10-6-11(14)8-12(15)7-10/h6-8H,3-5,9H2,1-2H3
InChIKeyRYEHUMVABLPBPJ-UHFFFAOYSA-N
MW318.19 g/mol
LogP2.97
Rot. Bonds6

About ethyl 3-[(3-bromo-5-fluorophenyl)methyl-methylamino]propanoate

ethyl 3-[(3-bromo-5-fluorophenyl)methyl-methylamino]propanoate (PubChem CID 79671860) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is ethyl 3-[(3-bromo-5-fluorophenyl)methyl-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3-bromo-5-fluorophenyl)methyl-methylamino]propanoate
PubChem CID79671860
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Nameethyl 3-[(3-bromo-5-fluorophenyl)methyl-methylamino]propanoate
SMILESCCOC(=O)CCN(C)Cc1cc(F)cc(Br)c1
InChIInChI=1S/C13H17BrFNO2/c1-3-18-13(17)4-5-16(2)9-10-6-11(14)8-12(15)7-10/h6-8H,3-5,9H2,1-2H3
InChIKeyRYEHUMVABLPBPJ-UHFFFAOYSA-N
XLogP2.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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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
Methyl 2-[(3-bromo-5-fluorophenyl)methylamino]acetate
CID 79710225
Ethyl 3-(4-bromo-3-fluorobenzylamino)propanoate
CID 81436823
Methyl 3-[benzyl(methyl)amino]-2-fluoropropanoate
CID 87627849
Tert-butyl 3-bromo-5-fluorobenzyl(methyl)carbamate
CID 91759015

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-bromo-5-fluorophenyl)methyl-methylamino]propanoate?
The IUPAC name of ethyl 3-[(3-bromo-5-fluorophenyl)methyl-methylamino]propanoate (CID 79671860) is ethyl 3-[(3-bromo-5-fluorophenyl)methyl-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[(3-bromo-5-fluorophenyl)methyl-methylamino]propanoate?
The canonical SMILES for ethyl 3-[(3-bromo-5-fluorophenyl)methyl-methylamino]propanoate is CCOC(=O)CCN(C)Cc1cc(F)cc(Br)c1.
What is the InChIKey of ethyl 3-[(3-bromo-5-fluorophenyl)methyl-methylamino]propanoate?
The InChIKey is RYEHUMVABLPBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-3-18-13(17)4-5-16(2)9-10-6-11(14)8-12(15)7-10/h6-8H,3-5,9H2,1-2H3.
What are the key properties of ethyl 3-[(3-bromo-5-fluorophenyl)methyl-methylamino]propanoate?
ethyl 3-[(3-bromo-5-fluorophenyl)methyl-methylamino]propanoate has a molecular weight of 318.19 g/mol, XLogP of 2.97, 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-5-fluorophenyl)methyl-methylamino]propanoate is sourced from PubChem (CID 79671860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).