ethyl 3-[(4-bromo-3-fluorophenyl)methylamino]propanoate

C12H15BrFNO2 — CID 81436823

IUPACethyl 3-[(4-bromo-3-fluorophenyl)methylamino]propanoate
SMILESCCOC(=O)CCNCc1ccc(Br)c(F)c1
InChIInChI=1S/C12H15BrFNO2/c1-2-17-12(16)5-6-15-8-9-3-4-10(13)11(14)7-9/h3-4,7,15H,2,5-6,8H2,1H3
InChIKeyDCFRUSUYGRPANX-UHFFFAOYSA-N
MW304.16 g/mol
LogP2.63
Rot. Bonds6

About ethyl 3-[(4-bromo-3-fluorophenyl)methylamino]propanoate

ethyl 3-[(4-bromo-3-fluorophenyl)methylamino]propanoate (PubChem CID 81436823) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is ethyl 3-[(4-bromo-3-fluorophenyl)methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4-bromo-3-fluorophenyl)methylamino]propanoate
PubChem CID81436823
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Nameethyl 3-[(4-bromo-3-fluorophenyl)methylamino]propanoate
SMILESCCOC(=O)CCNCc1ccc(Br)c(F)c1
InChIInChI=1S/C12H15BrFNO2/c1-2-17-12(16)5-6-15-8-9-3-4-10(13)11(14)7-9/h3-4,7,15H,2,5-6,8H2,1H3
InChIKeyDCFRUSUYGRPANX-UHFFFAOYSA-N
XLogP2.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(Phenylmethyl)-beta-alanine ethyl ester
CID 90196
ethyl N-(4-fluorobenzyl)-beta-alaninate
CID 16193427
Methyl 2-{[(4-bromophenyl)methyl]amino}acetate
CID 28431396
Ethyl 3-{[(4-fluorophenyl)methyl]amino}propanoate
CID 4164981
N-(4-bromo-2-fluorobenzyl)acetamide
CID 58764031
Methyl 3-{[(3,4-difluorophenyl)methyl]amino}propanoate
CID 43088323
Methyl 3-{[(3-bromophenyl)methyl]amino}propanoate hydrochloride
CID 75525896
Methyl 2-{[(4-bromophenyl)methyl]amino}acetate hydrochloride
CID 165768710
Methyl 3-{[(2,3-difluorophenyl)methyl]amino}propanoate hydrochloride
CID 170916688
Ethyl 3-[(2-fluorophenyl)methylamino]propanoate
CID 4164986
Ethyl 3-(2-bromo-5-fluorobenzamido)propanoate
CID 47348472
3-[(4-Bromo-3-fluorophenyl)methylamino]propanoic acid
CID 81436043

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-bromo-3-fluorophenyl)methylamino]propanoate?
The IUPAC name of ethyl 3-[(4-bromo-3-fluorophenyl)methylamino]propanoate (CID 81436823) is ethyl 3-[(4-bromo-3-fluorophenyl)methylamino]propanoate.
What is the SMILES notation for ethyl 3-[(4-bromo-3-fluorophenyl)methylamino]propanoate?
The canonical SMILES for ethyl 3-[(4-bromo-3-fluorophenyl)methylamino]propanoate is CCOC(=O)CCNCc1ccc(Br)c(F)c1.
What is the InChIKey of ethyl 3-[(4-bromo-3-fluorophenyl)methylamino]propanoate?
The InChIKey is DCFRUSUYGRPANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-2-17-12(16)5-6-15-8-9-3-4-10(13)11(14)7-9/h3-4,7,15H,2,5-6,8H2,1H3.
What are the key properties of ethyl 3-[(4-bromo-3-fluorophenyl)methylamino]propanoate?
ethyl 3-[(4-bromo-3-fluorophenyl)methylamino]propanoate has a molecular weight of 304.16 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-bromo-3-fluorophenyl)methylamino]propanoate is sourced from PubChem (CID 81436823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).