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MFCD09702251 molecular structure
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4-amino-3-hydroxy-3-(trifluoromethyl)butanoic acid

ChemBase ID: 280241
Molecular Formular: C5H8F3NO3
Molecular Mass: 187.1171296
Monoisotopic Mass: 187.04562778
SMILES and InChIs

SMILES:
C(C(F)(F)F)(CC(=O)O)(O)CN
Canonical SMILES:
NCC(C(F)(F)F)(CC(=O)O)O
InChI:
InChI=1S/C5H8F3NO3/c6-5(7,8)4(12,2-9)1-3(10)11/h12H,1-2,9H2,(H,10,11)
InChIKey:
XFKCTRPAIFFYRO-UHFFFAOYSA-N

Cite this record

CBID:280241 http://www.chembase.cn/molecule-280241.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-3-hydroxy-3-(trifluoromethyl)butanoic acid
IUPAC Traditional name
4-amino-3-hydroxy-3-(trifluoromethyl)butanoic acid
Synonyms
3-(aminomethyl)-4,4,4-trifluoro-3-hydroxybutanoic acid
MDL Number
MFCD09702251
PubChem SID
180665772
PubChem CID
16228891

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87331 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228891 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4260902  H Acceptors
H Donor LogD (pH = 5.5) -2.9275324 
LogD (pH = 7.4) -2.9311688  Log P -2.92565 
Molar Refractivity 32.005 cm3 Polarizability 12.49726 Å3
Polar Surface Area 83.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-2.696 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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