methyl (2R)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]acetate;hydrochloride

C10H10BrClF3NO2 — CID 171226749

IUPACmethyl (2R)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]acetate;hydrochloride
SMILESCOC(=O)[C@H](N)c1cc(Br)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C10H9BrF3NO2.ClH/c1-17-9(16)8(15)5-2-6(10(12,13)14)4-7(11)3-5;/h2-4,8H,15H2,1H3;1H/t8-;/m1./s1
InChIKeyQILUVKSTXWQVIQ-DDWIOCJRSA-N
MW348.55 g/mol
LogP3.06
Rot. Bonds2

About methyl (2R)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]acetate;hydrochloride

methyl (2R)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]acetate;hydrochloride (PubChem CID 171226749) has the molecular formula C10H10BrClF3NO2 and a molecular weight of 348.55 g/mol. Its IUPAC name is methyl (2R)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl (2R)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]acetate;hydrochloride
PubChem CID171226749
Molecular FormulaC10H10BrClF3NO2
Molecular Weight348.55 g/mol
Exact Mass346.95
IUPAC Namemethyl (2R)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]acetate;hydrochloride
SMILESCOC(=O)[C@H](N)c1cc(Br)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C10H9BrF3NO2.ClH/c1-17-9(16)8(15)5-2-6(10(12,13)14)4-7(11)3-5;/h2-4,8H,15H2,1H3;1H/t8-;/m1./s1
InChIKeyQILUVKSTXWQVIQ-DDWIOCJRSA-N
XLogP3.06
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.55
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171242048
methyl (2S)-2-amino-2-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]acetate;hydrochloride
CID 171258970
methyl (2S)-2-amino-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetate
CID 171211560
ethyl 3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate
CID 130177157
methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-bromoacetate
CID 10384209
ethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate
CID 79015790
(2R,3R)-3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 171263130
methyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate
CID 166849501
methyl 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanoate
CID 83197622
methyl (2R)-2-amino-2-(4-bromo-2,6-difluorophenyl)acetate;hydrochloride
CID 171226301
(2S)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]ethanol
CID 66515645
(1S,2R)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol
CID 171268800

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]acetate;hydrochloride?
The IUPAC name of methyl (2R)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]acetate;hydrochloride (CID 171226749) is methyl (2R)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]acetate;hydrochloride.
What is the SMILES notation for methyl (2R)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]acetate;hydrochloride?
The canonical SMILES for methyl (2R)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]acetate;hydrochloride is COC(=O)[C@H](N)c1cc(Br)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of methyl (2R)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]acetate;hydrochloride?
The InChIKey is QILUVKSTXWQVIQ-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H9BrF3NO2.ClH/c1-17-9(16)8(15)5-2-6(10(12,13)14)4-7(11)3-5;/h2-4,8H,15H2,1H3;1H/t8-;/m1./s1.
What are the key properties of methyl (2R)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]acetate;hydrochloride?
methyl (2R)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]acetate;hydrochloride has a molecular weight of 348.55 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]acetate;hydrochloride is sourced from PubChem (CID 171226749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).