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MFCD17167201 molecular structure
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3-[(2,2,2-trifluoroethyl)amino]propanoic acid hydrochloride

ChemBase ID: 270061
Molecular Formular: C5H9ClF3NO2
Molecular Mass: 207.5786696
Monoisotopic Mass: 207.02739087
SMILES and InChIs

SMILES:
C(F)(F)(F)CNCCC(=O)O.Cl
Canonical SMILES:
OC(=O)CCNCC(F)(F)F.Cl
InChI:
InChI=1S/C5H8F3NO2.ClH/c6-5(7,8)3-9-2-1-4(10)11;/h9H,1-3H2,(H,10,11);1H
InChIKey:
CCYPJPDVISCTTN-UHFFFAOYSA-N

Cite this record

CBID:270061 http://www.chembase.cn/molecule-270061.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(2,2,2-trifluoroethyl)amino]propanoic acid hydrochloride
IUPAC Traditional name
3-[(2,2,2-trifluoroethyl)amino]propanoic acid hydrochloride
Synonyms
3-[(2,2,2-trifluoroethyl)amino]propanoic acid hydrochloride
MDL Number
MFCD17167201
PubChem SID
164325971
PubChem CID
50988791

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-68737 external link Add to cart Please log in.
Data Source Data ID
PubChem 50988791 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9796362  H Acceptors
H Donor LogD (pH = 5.5) -1.6478798 
LogD (pH = 7.4) -2.8567321  Log P -1.3764391 
Molar Refractivity 30.9275 cm3 Polarizability 11.735952 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-2.046 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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