methyl (2R)-2-amino-2-(2,3,5-trifluorophenyl)acetate;hydrochloride

C9H9ClF3NO2 — CID 171224868

IUPACmethyl (2R)-2-amino-2-(2,3,5-trifluorophenyl)acetate;hydrochloride
SMILESCOC(=O)[C@H](N)c1cc(F)cc(F)c1F.Cl
InChIInChI=1S/C9H8F3NO2.ClH/c1-15-9(14)8(13)5-2-4(10)3-6(11)7(5)12;/h2-3,8H,13H2,1H3;1H/t8-;/m1./s1
InChIKeyHZWSSFMORHUUQN-DDWIOCJRSA-N
MW255.62 g/mol
LogP1.70
Rot. Bonds2

About methyl (2R)-2-amino-2-(2,3,5-trifluorophenyl)acetate;hydrochloride

methyl (2R)-2-amino-2-(2,3,5-trifluorophenyl)acetate;hydrochloride (PubChem CID 171224868) has the molecular formula C9H9ClF3NO2 and a molecular weight of 255.62 g/mol. Its IUPAC name is methyl (2R)-2-amino-2-(2,3,5-trifluorophenyl)acetate;hydrochloride.

Molecular Properties

Compound Namemethyl (2R)-2-amino-2-(2,3,5-trifluorophenyl)acetate;hydrochloride
PubChem CID171224868
Molecular FormulaC9H9ClF3NO2
Molecular Weight255.62 g/mol
Exact Mass255.03
IUPAC Namemethyl (2R)-2-amino-2-(2,3,5-trifluorophenyl)acetate;hydrochloride
SMILESCOC(=O)[C@H](N)c1cc(F)cc(F)c1F.Cl
InChIInChI=1S/C9H8F3NO2.ClH/c1-15-9(14)8(13)5-2-4(10)3-6(11)7(5)12;/h2-3,8H,13H2,1H3;1H/t8-;/m1./s1
InChIKeyHZWSSFMORHUUQN-DDWIOCJRSA-N
XLogP1.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.62
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-amino-2-(2,5-difluorophenyl)acetate
CID 51888842
methyl (2S)-2-amino-2-(3-amino-5-fluoro-2-hydroxyphenyl)acetate;hydrochloride
CID 171257246
methyl (2R)-2-amino-2-(5-fluoro-2-hydroxy-3-methylphenyl)acetate;hydrochloride
CID 171225007
methyl (2R)-2-amino-2-(2,3,5,6-tetrafluorophenyl)acetate;hydrochloride
CID 171230098
methyl 2-amino-2-(2,3,5,6-tetrafluorophenyl)acetate
CID 130143027
methyl (2S)-2-amino-2-(3-chloro-5-fluoro-2-hydroxyphenyl)acetate
CID 131512220
(1R)-2,2-dimethyl-1-(2,3,5-trifluorophenyl)propan-1-amine;hydrochloride
CID 171248131
methyl (2S)-2-amino-2-(4-fluoro-2-methoxyphenyl)acetate;hydrochloride
CID 171205347
methyl (2R)-2-amino-2-(5-bromo-2-fluorophenyl)acetate;hydrochloride
CID 171220169
methyl (2S)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetate;hydrochloride
CID 171256718
ethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trifluorophenyl)propanoate
CID 171241412
(1S)-2,2-dimethyl-1-(2,3,5-trifluorophenyl)propan-1-amine
CID 131505705

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-2-(2,3,5-trifluorophenyl)acetate;hydrochloride?
The IUPAC name of methyl (2R)-2-amino-2-(2,3,5-trifluorophenyl)acetate;hydrochloride (CID 171224868) is methyl (2R)-2-amino-2-(2,3,5-trifluorophenyl)acetate;hydrochloride.
What is the SMILES notation for methyl (2R)-2-amino-2-(2,3,5-trifluorophenyl)acetate;hydrochloride?
The canonical SMILES for methyl (2R)-2-amino-2-(2,3,5-trifluorophenyl)acetate;hydrochloride is COC(=O)[C@H](N)c1cc(F)cc(F)c1F.Cl.
What is the InChIKey of methyl (2R)-2-amino-2-(2,3,5-trifluorophenyl)acetate;hydrochloride?
The InChIKey is HZWSSFMORHUUQN-DDWIOCJRSA-N. The full InChI is InChI=1S/C9H8F3NO2.ClH/c1-15-9(14)8(13)5-2-4(10)3-6(11)7(5)12;/h2-3,8H,13H2,1H3;1H/t8-;/m1./s1.
What are the key properties of methyl (2R)-2-amino-2-(2,3,5-trifluorophenyl)acetate;hydrochloride?
methyl (2R)-2-amino-2-(2,3,5-trifluorophenyl)acetate;hydrochloride has a molecular weight of 255.62 g/mol, XLogP of 1.70, 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-(2,3,5-trifluorophenyl)acetate;hydrochloride is sourced from PubChem (CID 171224868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).