ethyl 3-amino-3-(5-bromo-2-fluoro-3-methylphenyl)propanoate;hydrochloride

C12H16BrClFNO2 — CID 175588063

IUPACethyl 3-amino-3-(5-bromo-2-fluoro-3-methylphenyl)propanoate;hydrochloride
SMILESCCOC(=O)CC(N)c1cc(Br)cc(C)c1F.Cl
InChIInChI=1S/C12H15BrFNO2.ClH/c1-3-17-11(16)6-10(15)9-5-8(13)4-7(2)12(9)14;/h4-5,10H,3,6,15H2,1-2H3;1H
InChIKeyXUDFLHYZPRXVFG-UHFFFAOYSA-N
MW340.62 g/mol
LogP3.27
Rot. Bonds4

About ethyl 3-amino-3-(5-bromo-2-fluoro-3-methylphenyl)propanoate;hydrochloride

ethyl 3-amino-3-(5-bromo-2-fluoro-3-methylphenyl)propanoate;hydrochloride (PubChem CID 175588063) has the molecular formula C12H16BrClFNO2 and a molecular weight of 340.62 g/mol. Its IUPAC name is ethyl 3-amino-3-(5-bromo-2-fluoro-3-methylphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-amino-3-(5-bromo-2-fluoro-3-methylphenyl)propanoate;hydrochloride
PubChem CID175588063
Molecular FormulaC12H16BrClFNO2
Molecular Weight340.62 g/mol
Exact Mass339.00
IUPAC Nameethyl 3-amino-3-(5-bromo-2-fluoro-3-methylphenyl)propanoate;hydrochloride
SMILESCCOC(=O)CC(N)c1cc(Br)cc(C)c1F.Cl
InChIInChI=1S/C12H15BrFNO2.ClH/c1-3-17-11(16)6-10(15)9-5-8(13)4-7(2)12(9)14;/h4-5,10H,3,6,15H2,1-2H3;1H
InChIKeyXUDFLHYZPRXVFG-UHFFFAOYSA-N
XLogP3.27
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.62
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-amino-3-(5-bromo-3-fluoro-2-methylphenyl)propanoate
CID 176789119
(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-fluoroethanamine;hydrochloride
CID 171204956
ethyl (3S)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate;hydrochloride
CID 171226304
ethyl (3S)-3-amino-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate;hydrochloride
CID 156728439
ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)propanoate;hydrochloride
CID 171219035
(1R)-1-(5-bromo-2-fluoro-3-methylphenyl)ethane-1,2-diamine
CID 130731681
ethyl 3-amino-3-(4-bromo-2-methylphenyl)propanoate
CID 4311402
4-amino-4-(5-bromo-2-fluoro-3-methylphenyl)butanoic acid
CID 117468252
ethyl (3S)-3-amino-3-(2,5-dibromophenyl)propanoate;hydrochloride
CID 171235056
ethyl (3R)-3-amino-3-(2,5-dibromophenyl)propanoate;hydrochloride
CID 171215423
ethyl 3-(5-bromo-2-fluoro-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170000439
ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)propanoate;hydrochloride
CID 171220782

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-(5-bromo-2-fluoro-3-methylphenyl)propanoate;hydrochloride?
The IUPAC name of ethyl 3-amino-3-(5-bromo-2-fluoro-3-methylphenyl)propanoate;hydrochloride (CID 175588063) is ethyl 3-amino-3-(5-bromo-2-fluoro-3-methylphenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-amino-3-(5-bromo-2-fluoro-3-methylphenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl 3-amino-3-(5-bromo-2-fluoro-3-methylphenyl)propanoate;hydrochloride is CCOC(=O)CC(N)c1cc(Br)cc(C)c1F.Cl.
What is the InChIKey of ethyl 3-amino-3-(5-bromo-2-fluoro-3-methylphenyl)propanoate;hydrochloride?
The InChIKey is XUDFLHYZPRXVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2.ClH/c1-3-17-11(16)6-10(15)9-5-8(13)4-7(2)12(9)14;/h4-5,10H,3,6,15H2,1-2H3;1H.
What are the key properties of ethyl 3-amino-3-(5-bromo-2-fluoro-3-methylphenyl)propanoate;hydrochloride?
ethyl 3-amino-3-(5-bromo-2-fluoro-3-methylphenyl)propanoate;hydrochloride has a molecular weight of 340.62 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-(5-bromo-2-fluoro-3-methylphenyl)propanoate;hydrochloride is sourced from PubChem (CID 175588063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).