methyl (3S)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride

C11H12ClF4NO2 — CID 171240523

IUPACmethyl (3S)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1ccc(F)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C11H11F4NO2.ClH/c1-18-10(17)5-9(16)6-2-3-8(12)7(4-6)11(13,14)15;/h2-4,9H,5,16H2,1H3;1H/t9-;/m0./s1
InChIKeyZFJNXPFBSMDDPV-FVGYRXGTSA-N
MW301.67 g/mol
LogP2.83
Rot. Bonds3

About methyl (3S)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride

methyl (3S)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride (PubChem CID 171240523) has the molecular formula C11H12ClF4NO2 and a molecular weight of 301.67 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
PubChem CID171240523
Molecular FormulaC11H12ClF4NO2
Molecular Weight301.67 g/mol
Exact Mass301.05
IUPAC Namemethyl (3S)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1ccc(F)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C11H11F4NO2.ClH/c1-18-10(17)5-9(16)6-2-3-8(12)7(4-6)11(13,14)15;/h2-4,9H,5,16H2,1H3;1H/t9-;/m0./s1
InChIKeyZFJNXPFBSMDDPV-FVGYRXGTSA-N
XLogP2.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.67
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3R)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 79020632
methyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
CID 171243036
methyl (3R)-3-amino-3-(3,4-difluorophenyl)propanoate
CID 29059566
methyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171251443
3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoic acid
CID 79021977
methyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate
CID 171251442
methyl (3S)-3-amino-3-(4-fluoro-3-methoxyphenyl)propanoate;hydrochloride
CID 171241570
methyl (3R)-3-amino-3-(3-chloro-4-fluorophenyl)propanoate
CID 79021226
methyl (3S)-3-amino-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171255740
methyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 78974753
methyl 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 42957249
methyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171245726

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride (CID 171240523) is methyl (3S)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride is COC(=O)C[C@H](N)c1ccc(F)c(C(F)(F)F)c1.Cl.
What is the InChIKey of methyl (3S)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride?
The InChIKey is ZFJNXPFBSMDDPV-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H11F4NO2.ClH/c1-18-10(17)5-9(16)6-2-3-8(12)7(4-6)11(13,14)15;/h2-4,9H,5,16H2,1H3;1H/t9-;/m0./s1.
What are the key properties of methyl (3S)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride?
methyl (3S)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride has a molecular weight of 301.67 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride is sourced from PubChem (CID 171240523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).