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MFCD20441582 molecular structure
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methyl (3S)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate hydrochloride

ChemBase ID: 280083
Molecular Formular: C11H13ClF3NO2
Molecular Mass: 283.6746296
Monoisotopic Mass: 283.058691
SMILES and InChIs

SMILES:
C(c1cc([C@H](CC(=O)OC)N)ccc1)(F)(F)F.Cl
Canonical SMILES:
COC(=O)C[C@@H](c1cccc(c1)C(F)(F)F)N.Cl
InChI:
InChI=1S/C11H12F3NO2.ClH/c1-17-10(16)6-9(15)7-3-2-4-8(5-7)11(12,13)14;/h2-5,9H,6,15H2,1H3;1H/t9-;/m0./s1
InChIKey:
DGWMURZHACRUMX-FVGYRXGTSA-N

Cite this record

CBID:280083 http://www.chembase.cn/molecule-280083.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (3S)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate hydrochloride
IUPAC Traditional name
methyl (3S)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate hydrochloride
Synonyms
methyl (3S)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate hydrochloride
MDL Number
MFCD20441582
PubChem SID
180665614
PubChem CID
54595346

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87149 external link Add to cart Please log in.
Data Source Data ID
PubChem 54595346 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.9204785  LogD (pH = 7.4) 0.5603298 
Log P 1.89752  Molar Refractivity 55.7284 cm3
Polarizability 21.156963 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
130 - 132°C expand Show data source
Hydrophobicity(logP)
1.973 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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