ethyl 4-[(3-bromo-5-fluorophenyl)methylamino]butanoate

C13H17BrFNO2 — CID 79710345

IUPACethyl 4-[(3-bromo-5-fluorophenyl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1cc(F)cc(Br)c1
InChIInChI=1S/C13H17BrFNO2/c1-2-18-13(17)4-3-5-16-9-10-6-11(14)8-12(15)7-10/h6-8,16H,2-5,9H2,1H3
InChIKeyYXASLGSGIWRTDN-UHFFFAOYSA-N
MW318.19 g/mol
LogP3.02
Rot. Bonds7

About ethyl 4-[(3-bromo-5-fluorophenyl)methylamino]butanoate

ethyl 4-[(3-bromo-5-fluorophenyl)methylamino]butanoate (PubChem CID 79710345) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is ethyl 4-[(3-bromo-5-fluorophenyl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(3-bromo-5-fluorophenyl)methylamino]butanoate
PubChem CID79710345
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Nameethyl 4-[(3-bromo-5-fluorophenyl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1cc(F)cc(Br)c1
InChIInChI=1S/C13H17BrFNO2/c1-2-18-13(17)4-3-5-16-9-10-6-11(14)8-12(15)7-10/h6-8,16H,2-5,9H2,1H3
InChIKeyYXASLGSGIWRTDN-UHFFFAOYSA-N
XLogP3.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 53.02
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

ethyl 4-[(3,4,5-trifluorophenyl)methylamino]butanoate
CID 64580460
ethyl 4-[(4-bromo-3-methylphenyl)methylamino]butanoate
CID 66473246
N-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine
CID 43248382
ethyl 4-[(4-methylphenyl)methylamino]butanoate
CID 60687567
N-[(3-bromo-5-fluorophenyl)methyl]-4-methoxybutan-1-amine
CID 79710180
ethyl 4-[(2,6-difluorophenyl)methylamino]butanoate
CID 64579101
4-[[(4-ethoxy-4-oxobutyl)amino]methyl]benzoic acid
CID 64578353
2-[4-[[(4-ethoxy-4-oxobutyl)amino]methyl]phenyl]acetic acid
CID 103252914
methyl 3-[(3-bromo-5-fluorophenyl)methylamino]-2,2-dimethylpropanoate
CID 114283744
2-bromo-N-[(3-bromo-5-fluorophenyl)methyl]ethanamine
CID 114505284
ethyl 4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]butanoate
CID 64579502
ethyl 5-(benzylamino)pentanoate;hydrochloride
CID 6602878

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-bromo-5-fluorophenyl)methylamino]butanoate?
The IUPAC name of ethyl 4-[(3-bromo-5-fluorophenyl)methylamino]butanoate (CID 79710345) is ethyl 4-[(3-bromo-5-fluorophenyl)methylamino]butanoate.
What is the SMILES notation for ethyl 4-[(3-bromo-5-fluorophenyl)methylamino]butanoate?
The canonical SMILES for ethyl 4-[(3-bromo-5-fluorophenyl)methylamino]butanoate is CCOC(=O)CCCNCc1cc(F)cc(Br)c1.
What is the InChIKey of ethyl 4-[(3-bromo-5-fluorophenyl)methylamino]butanoate?
The InChIKey is YXASLGSGIWRTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-2-18-13(17)4-3-5-16-9-10-6-11(14)8-12(15)7-10/h6-8,16H,2-5,9H2,1H3.
What are the key properties of ethyl 4-[(3-bromo-5-fluorophenyl)methylamino]butanoate?
ethyl 4-[(3-bromo-5-fluorophenyl)methylamino]butanoate has a molecular weight of 318.19 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-bromo-5-fluorophenyl)methylamino]butanoate is sourced from PubChem (CID 79710345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).