methyl (3S)-3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate;hydrochloride

C11H12BrClF3NO2 — CID 171242048

IUPACmethyl (3S)-3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1cc(Br)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C11H11BrF3NO2.ClH/c1-18-10(17)5-9(16)6-2-7(11(13,14)15)4-8(12)3-6;/h2-4,9H,5,16H2,1H3;1H/t9-;/m0./s1
InChIKeyNJUYHUIUOZRPMP-FVGYRXGTSA-N
MW362.57 g/mol
LogP3.45
Rot. Bonds3

About methyl (3S)-3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate;hydrochloride

methyl (3S)-3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate;hydrochloride (PubChem CID 171242048) has the molecular formula C11H12BrClF3NO2 and a molecular weight of 362.57 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate;hydrochloride
PubChem CID171242048
Molecular FormulaC11H12BrClF3NO2
Molecular Weight362.57 g/mol
Exact Mass360.97
IUPAC Namemethyl (3S)-3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1cc(Br)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C11H11BrF3NO2.ClH/c1-18-10(17)5-9(16)6-2-7(11(13,14)15)4-8(12)3-6;/h2-4,9H,5,16H2,1H3;1H/t9-;/m0./s1
InChIKeyNJUYHUIUOZRPMP-FVGYRXGTSA-N
XLogP3.45
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.57
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171245726
ethyl 3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate
CID 130177157
methyl (3S)-3-amino-3-(3,5-dibromophenyl)propanoate;hydrochloride
CID 171244280
methyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate
CID 166849501
methyl (2R)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]acetate;hydrochloride
CID 171226749
methyl (3R)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 29059445
ethyl (3S)-3-amino-3-[3-bromo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]propanoate
CID 118242138
(2S)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]ethanol
CID 66515645
methyl 3-amino-3-(3,5-difluorophenyl)propanoate;hydrochloride
CID 171158674
4-amino-4-[3-bromo-5-(trifluoromethyl)phenyl]butanoic acid
CID 117116026
methyl 3-[3-bromo-5-(trifluoromethyl)anilino]butanoate
CID 65489041
methyl (3S)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171240523

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate;hydrochloride (CID 171242048) is methyl (3S)-3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate;hydrochloride is COC(=O)C[C@H](N)c1cc(Br)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of methyl (3S)-3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate;hydrochloride?
The InChIKey is NJUYHUIUOZRPMP-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H11BrF3NO2.ClH/c1-18-10(17)5-9(16)6-2-7(11(13,14)15)4-8(12)3-6;/h2-4,9H,5,16H2,1H3;1H/t9-;/m0./s1.
What are the key properties of methyl (3S)-3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate;hydrochloride?
methyl (3S)-3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate;hydrochloride has a molecular weight of 362.57 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate;hydrochloride is sourced from PubChem (CID 171242048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).