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122490-10-2 molecular structure
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3-amino-2-(trifluoromethyl)propanoic acid

ChemBase ID: 100856
Molecular Formular: C4H6F3NO2
Molecular Mass: 157.0911496
Monoisotopic Mass: 157.0350631
SMILES and InChIs

SMILES:
O=C(C(C(F)(F)F)CN)O
Canonical SMILES:
NCC(C(F)(F)F)C(=O)O
InChI:
InChI=1S/C4H6F3NO2/c5-4(6,7)2(1-8)3(9)10/h2H,1,8H2,(H,9,10)
InChIKey:
JTVNVXKFDGVLJA-UHFFFAOYSA-N

Cite this record

CBID:100856 http://www.chembase.cn/molecule-100856.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-2-(trifluoromethyl)propanoic acid
IUPAC Traditional name
3-amino-2-(trifluoromethyl)propanoic acid
Synonyms
alpha-Trifluoromethyl-beta-alanine
3-Amino-2-(trifluoromethyl)propionic acid
2-(Aminomethyl)-3,3,3-trifluoropropanoic acid 97+%
CAS Number
122490-10-2
MDL Number
MFCD04038260
PubChem SID
162087429
PubChem CID
2782221

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2782221 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8001246  H Acceptors
H Donor LogD (pH = 5.5) -2.2663517 
LogD (pH = 7.4) -2.2665591  Log P -2.2658856 
Molar Refractivity 26.2098 cm3 Polarizability 10.005811 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Flash Point
none°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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