ethyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride

C12H15ClF3NO3 — CID 171229816

IUPACethyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1cccc(OC(F)(F)F)c1.Cl
InChIInChI=1S/C12H14F3NO3.ClH/c1-2-18-11(17)7-10(16)8-4-3-5-9(6-8)19-12(13,14)15;/h3-6,10H,2,7,16H2,1H3;1H/t10-;/m0./s1
InChIKeyIAFCWHCFOZKMDZ-PPHPATTJSA-N
MW313.70 g/mol
LogP2.96
Rot. Bonds5

About ethyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride

ethyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride (PubChem CID 171229816) has the molecular formula C12H15ClF3NO3 and a molecular weight of 313.70 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
PubChem CID171229816
Molecular FormulaC12H15ClF3NO3
Molecular Weight313.70 g/mol
Exact Mass313.07
IUPAC Nameethyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1cccc(OC(F)(F)F)c1.Cl
InChIInChI=1S/C12H14F3NO3.ClH/c1-2-18-11(17)7-10(16)8-4-3-5-9(6-8)19-12(13,14)15;/h3-6,10H,2,7,16H2,1H3;1H/t10-;/m0./s1
InChIKeyIAFCWHCFOZKMDZ-PPHPATTJSA-N
XLogP2.96
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.70
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (3S)-3-amino-3-[3-(trifluoromethoxy)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

methyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243091
ethyl (3R)-3-amino-3-[3-(difluoromethoxy)phenyl]propanoate
CID 171206155
3-amino-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 53441902
3-amino-3-[3-(trifluoromethoxy)phenyl]propanamide
CID 103694228
(1R)-3-methyl-1-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine
CID 171210205
ethyl 2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 107104801
1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-one
CID 138110122
ethyl (3S)-3-amino-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 154815468
ethyl 3-amino-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 175004873
(1S)-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine;hydrochloride
CID 171229785
diethyl 2-[3-(trifluoromethoxy)phenyl]propanedioate;2-[3-(trifluoromethoxy)phenyl]propanedioic acid
CID 87554932
ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride
CID 130177192

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride (CID 171229816) is ethyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride is CCOC(=O)C[C@H](N)c1cccc(OC(F)(F)F)c1.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride?
The InChIKey is IAFCWHCFOZKMDZ-PPHPATTJSA-N. The full InChI is InChI=1S/C12H14F3NO3.ClH/c1-2-18-11(17)7-10(16)8-4-3-5-9(6-8)19-12(13,14)15;/h3-6,10H,2,7,16H2,1H3;1H/t10-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride?
ethyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride has a molecular weight of 313.70 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride is sourced from PubChem (CID 171229816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).