methyl 3-[2-amino-3-(trifluoromethyl)phenyl]propanoate;hydrochloride

C11H13ClF3NO2 — CID 154593389

IUPACmethyl 3-[2-amino-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
SMILESCOC(=O)CCc1cccc(C(F)(F)F)c1N.Cl
InChIInChI=1S/C11H12F3NO2.ClH/c1-17-9(16)6-5-7-3-2-4-8(10(7)15)11(12,13)14;/h2-4H,5-6,15H2,1H3;1H
InChIKeyNYXHIYCVCBFUAH-UHFFFAOYSA-N
MW283.68 g/mol
LogP2.82
Rot. Bonds3

About methyl 3-[2-amino-3-(trifluoromethyl)phenyl]propanoate;hydrochloride

methyl 3-[2-amino-3-(trifluoromethyl)phenyl]propanoate;hydrochloride (PubChem CID 154593389) has the molecular formula C11H13ClF3NO2 and a molecular weight of 283.68 g/mol. Its IUPAC name is methyl 3-[2-amino-3-(trifluoromethyl)phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[2-amino-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
PubChem CID154593389
Molecular FormulaC11H13ClF3NO2
Molecular Weight283.68 g/mol
Exact Mass283.06
IUPAC Namemethyl 3-[2-amino-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
SMILESCOC(=O)CCc1cccc(C(F)(F)F)c1N.Cl
InChIInChI=1S/C11H12F3NO2.ClH/c1-17-9(16)6-5-7-3-2-4-8(10(7)15)11(12,13)14;/h2-4H,5-6,15H2,1H3;1H
InChIKeyNYXHIYCVCBFUAH-UHFFFAOYSA-N
XLogP2.82
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.68
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-[2-amino-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

methyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 175837074
methyl 3-(2-amino-3-ethylphenyl)propanoate
CID 138486943
2-bromo-1-iodo-3-(trifluoromethyl)benzene;methyl 3-[2-bromo-3-(trifluoromethyl)phenyl]propanoate
CID 157436730
methyl 3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoate
CID 134634555
methyl 3-[3-methyl-2-(trifluoromethoxy)phenyl]propanoate
CID 134613854
methyl 3-[2-(difluoromethoxy)-6-(trifluoromethyl)phenyl]propanoate
CID 134634458
methyl 4-[2-methyl-3-(trifluoromethyl)phenyl]-4-oxobutanoate
CID 146009067
ethane;methyl 3-(3-ethyl-2-methylphenyl)propanoate
CID 144828792
4-[2-(trifluoromethyl)phenyl]butan-2-one
CID 11746021
methyl 3-[2-(chloromethyl)phenyl]propanoate
CID 70171313
methyl 3-(3-bromo-2-hydroxyphenyl)propanoate
CID 150268670
methyl 2-ethyl-6-(trifluoromethyl)benzoate
CID 162602543

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-amino-3-(trifluoromethyl)phenyl]propanoate;hydrochloride?
The IUPAC name of methyl 3-[2-amino-3-(trifluoromethyl)phenyl]propanoate;hydrochloride (CID 154593389) is methyl 3-[2-amino-3-(trifluoromethyl)phenyl]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[2-amino-3-(trifluoromethyl)phenyl]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[2-amino-3-(trifluoromethyl)phenyl]propanoate;hydrochloride is COC(=O)CCc1cccc(C(F)(F)F)c1N.Cl.
What is the InChIKey of methyl 3-[2-amino-3-(trifluoromethyl)phenyl]propanoate;hydrochloride?
The InChIKey is NYXHIYCVCBFUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2.ClH/c1-17-9(16)6-5-7-3-2-4-8(10(7)15)11(12,13)14;/h2-4H,5-6,15H2,1H3;1H.
What are the key properties of methyl 3-[2-amino-3-(trifluoromethyl)phenyl]propanoate;hydrochloride?
methyl 3-[2-amino-3-(trifluoromethyl)phenyl]propanoate;hydrochloride has a molecular weight of 283.68 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-amino-3-(trifluoromethyl)phenyl]propanoate;hydrochloride is sourced from PubChem (CID 154593389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).