ethyl (3S)-3-amino-3-[4-chloro-2-(trifluoromethyl)phenyl]propanoate;hydrochloride

C12H14Cl2F3NO2 — CID 171227139

IUPACethyl (3S)-3-amino-3-[4-chloro-2-(trifluoromethyl)phenyl]propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1ccc(Cl)cc1C(F)(F)F.Cl
InChIInChI=1S/C12H13ClF3NO2.ClH/c1-2-19-11(18)6-10(17)8-4-3-7(13)5-9(8)12(14,15)16;/h3-5,10H,2,6,17H2,1H3;1H/t10-;/m0./s1
InChIKeyWSTWQXQAPQMPSR-PPHPATTJSA-N
MW332.15 g/mol
LogP3.73
Rot. Bonds4

About ethyl (3S)-3-amino-3-[4-chloro-2-(trifluoromethyl)phenyl]propanoate;hydrochloride

ethyl (3S)-3-amino-3-[4-chloro-2-(trifluoromethyl)phenyl]propanoate;hydrochloride (PubChem CID 171227139) has the molecular formula C12H14Cl2F3NO2 and a molecular weight of 332.15 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-[4-chloro-2-(trifluoromethyl)phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-[4-chloro-2-(trifluoromethyl)phenyl]propanoate;hydrochloride
PubChem CID171227139
Molecular FormulaC12H14Cl2F3NO2
Molecular Weight332.15 g/mol
Exact Mass331.04
IUPAC Nameethyl (3S)-3-amino-3-[4-chloro-2-(trifluoromethyl)phenyl]propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1ccc(Cl)cc1C(F)(F)F.Cl
InChIInChI=1S/C12H13ClF3NO2.ClH/c1-2-19-11(18)6-10(17)8-4-3-7(13)5-9(8)12(14,15)16;/h3-5,10H,2,6,17H2,1H3;1H/t10-;/m0./s1
InChIKeyWSTWQXQAPQMPSR-PPHPATTJSA-N
XLogP3.73
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate;hydrochloride
CID 171202939
ethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate
CID 104980074
ethyl (3R)-3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
CID 171208180
ethyl 2-[4-chloro-2-(trifluoromethyl)phenyl]acetate
CID 53419399
(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171207522
ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate
CID 29059632
ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]propanoate
CID 171209430
ethyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171208871
2-amino-2-[4-chloro-2-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 91646208
ethyl 2-[5-chloro-2-(trifluoromethyl)phenyl]acetate
CID 66765121
ethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate
CID 171228454
ethyl (3R)-3-amino-3-[2-fluoro-4-(trifluoromethyl)phenyl]propanoate
CID 171207391

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-[4-chloro-2-(trifluoromethyl)phenyl]propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-[4-chloro-2-(trifluoromethyl)phenyl]propanoate;hydrochloride (CID 171227139) is ethyl (3S)-3-amino-3-[4-chloro-2-(trifluoromethyl)phenyl]propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-[4-chloro-2-(trifluoromethyl)phenyl]propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-[4-chloro-2-(trifluoromethyl)phenyl]propanoate;hydrochloride is CCOC(=O)C[C@H](N)c1ccc(Cl)cc1C(F)(F)F.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-[4-chloro-2-(trifluoromethyl)phenyl]propanoate;hydrochloride?
The InChIKey is WSTWQXQAPQMPSR-PPHPATTJSA-N. The full InChI is InChI=1S/C12H13ClF3NO2.ClH/c1-2-19-11(18)6-10(17)8-4-3-7(13)5-9(8)12(14,15)16;/h3-5,10H,2,6,17H2,1H3;1H/t10-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-[4-chloro-2-(trifluoromethyl)phenyl]propanoate;hydrochloride?
ethyl (3S)-3-amino-3-[4-chloro-2-(trifluoromethyl)phenyl]propanoate;hydrochloride has a molecular weight of 332.15 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-[4-chloro-2-(trifluoromethyl)phenyl]propanoate;hydrochloride is sourced from PubChem (CID 171227139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).