methyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate;hydrochloride

C11H12Cl2F3NO2 — CID 171251443

IUPACmethyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate;hydrochloride
SMILESCOC(=O)C[C@@H](N)c1ccc(C(F)(F)F)c(Cl)c1.Cl
InChIInChI=1S/C11H11ClF3NO2.ClH/c1-18-10(17)5-9(16)6-2-3-7(8(12)4-6)11(13,14)15;/h2-4,9H,5,16H2,1H3;1H/t9-;/m1./s1
InChIKeyHHXLFKYIIHKRDK-SBSPUUFOSA-N
MW318.12 g/mol
LogP3.34
Rot. Bonds3

About methyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate;hydrochloride

methyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate;hydrochloride (PubChem CID 171251443) has the molecular formula C11H12Cl2F3NO2 and a molecular weight of 318.12 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate;hydrochloride
PubChem CID171251443
Molecular FormulaC11H12Cl2F3NO2
Molecular Weight318.12 g/mol
Exact Mass317.02
IUPAC Namemethyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate;hydrochloride
SMILESCOC(=O)C[C@@H](N)c1ccc(C(F)(F)F)c(Cl)c1.Cl
InChIInChI=1S/C11H11ClF3NO2.ClH/c1-18-10(17)5-9(16)6-2-3-7(8(12)4-6)11(13,14)15;/h2-4,9H,5,16H2,1H3;1H/t9-;/m1./s1
InChIKeyHHXLFKYIIHKRDK-SBSPUUFOSA-N
XLogP3.34
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.12
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate
CID 171251442
methyl 3-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 44630877
methyl (3S)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171240523
methyl (3R)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 79020632
methyl (3R)-3-amino-3-(3-chloro-4-fluorophenyl)propanoate
CID 79021226
methyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 78974753
(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2-fluoroethanamine;hydrochloride
CID 171234863
methyl (3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]propanoate
CID 171242740
methyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816247
methyl 3-amino-3-(3-bromo-4-chlorophenyl)propanoate
CID 115563535
methyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171245726
methyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
CID 171243036

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate;hydrochloride?
The IUPAC name of methyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate;hydrochloride (CID 171251443) is methyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate;hydrochloride.
What is the SMILES notation for methyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate;hydrochloride?
The canonical SMILES for methyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate;hydrochloride is COC(=O)C[C@@H](N)c1ccc(C(F)(F)F)c(Cl)c1.Cl.
What is the InChIKey of methyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate;hydrochloride?
The InChIKey is HHXLFKYIIHKRDK-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H11ClF3NO2.ClH/c1-18-10(17)5-9(16)6-2-3-7(8(12)4-6)11(13,14)15;/h2-4,9H,5,16H2,1H3;1H/t9-;/m1./s1.
What are the key properties of methyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate;hydrochloride?
methyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate;hydrochloride has a molecular weight of 318.12 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate;hydrochloride is sourced from PubChem (CID 171251443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).