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MFCD07368768 molecular structure
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2-amino-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid

ChemBase ID: 100250
Molecular Formular: C5H8F3NO3
Molecular Mass: 187.1171296
Monoisotopic Mass: 187.04562778
SMILES and InChIs

SMILES:
O=C(O)C(N)C(C)(C(F)(F)F)O
Canonical SMILES:
NC(C(C(F)(F)F)(O)C)C(=O)O
InChI:
InChI=1S/C5H8F3NO3/c1-4(12,5(6,7)8)2(9)3(10)11/h2,12H,9H2,1H3,(H,10,11)
InChIKey:
RSCUBJJIMXDWHW-UHFFFAOYSA-N

Cite this record

CBID:100250 http://www.chembase.cn/molecule-100250.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid
IUPAC Traditional name
2-amino-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid
Synonyms
3-Hydroxy-4,4,4-trifluoro-DL-valine
MDL Number
MFCD07368768
PubChem SID
162086519
PubChem CID
2782814

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 2782814 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.539105  H Acceptors
H Donor LogD (pH = 5.5) -2.5926485 
LogD (pH = 7.4) -2.6106427  Log P -2.592573 
Molar Refractivity 31.7995 cm3 Polarizability 12.49726 Å3
Polar Surface Area 83.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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