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

C12H13ClF5NO2 — CID 171249008

IUPACethyl (3S)-3-amino-2-fluoro-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1cccc(C(F)(F)F)c1F.Cl
InChIInChI=1S/C12H12F5NO2.ClH/c1-2-20-11(19)9(14)10(18)6-4-3-5-7(8(6)13)12(15,16)17;/h3-5,9-10H,2,18H2,1H3;1H/t9?,10-;/m0./s1
InChIKeyOTYJSUHATRARRC-FTCYEJDNSA-N
MW333.68 g/mol
LogP3.17
Rot. Bonds4

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

ethyl (3S)-3-amino-2-fluoro-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride (PubChem CID 171249008) has the molecular formula C12H13ClF5NO2 and a molecular weight of 333.68 g/mol. Its IUPAC name is ethyl (3S)-3-amino-2-fluoro-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-2-fluoro-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
PubChem CID171249008
Molecular FormulaC12H13ClF5NO2
Molecular Weight333.68 g/mol
Exact Mass333.06
IUPAC Nameethyl (3S)-3-amino-2-fluoro-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1cccc(C(F)(F)F)c1F.Cl
InChIInChI=1S/C12H12F5NO2.ClH/c1-2-20-11(19)9(14)10(18)6-4-3-5-7(8(6)13)12(15,16)17;/h3-5,9-10H,2,18H2,1H3;1H/t9?,10-;/m0./s1
InChIKeyOTYJSUHATRARRC-FTCYEJDNSA-N
XLogP3.17
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.68
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (3S)-3-amino-2-fluoro-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoropropanoate
CID 171242809
ethyl (3S)-3-amino-3-(2,3-difluorophenyl)-2-fluoropropanoate;hydrochloride
CID 171247764
ethyl (3R)-3-amino-2-fluoro-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171242700
ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride
CID 171247677
ethyl (3R)-3-amino-2-fluoro-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoate
CID 171242699
ethyl (3S)-3-amino-3-(2,3-dimethylphenyl)-2-fluoropropanoate;hydrochloride
CID 171247236
(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-methylbutan-1-amine
CID 171227402
ethyl (3R)-3-amino-2-fluoro-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243069
(1R,2S)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol
CID 131342420
(1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol
CID 118021056
(1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-2-ol
CID 171269084
ethyl (3R)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171242404

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-2-fluoro-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-2-fluoro-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride (CID 171249008) is ethyl (3S)-3-amino-2-fluoro-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-2-fluoro-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-2-fluoro-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride is CCOC(=O)C(F)[C@@H](N)c1cccc(C(F)(F)F)c1F.Cl.
What is the InChIKey of ethyl (3S)-3-amino-2-fluoro-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride?
The InChIKey is OTYJSUHATRARRC-FTCYEJDNSA-N. The full InChI is InChI=1S/C12H12F5NO2.ClH/c1-2-20-11(19)9(14)10(18)6-4-3-5-7(8(6)13)12(15,16)17;/h3-5,9-10H,2,18H2,1H3;1H/t9?,10-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-2-fluoro-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride?
ethyl (3S)-3-amino-2-fluoro-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride has a molecular weight of 333.68 g/mol, XLogP of 3.17, 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-2-fluoro-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride is sourced from PubChem (CID 171249008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).