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453-34-9 molecular structure
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4,4,4-trifluoro-3-hydroxybutanamide

ChemBase ID: 98388
Molecular Formular: C4H6F3NO2
Molecular Mass: 157.0911496
Monoisotopic Mass: 157.0350631
SMILES and InChIs

SMILES:
FC(F)(C(CC(=O)N)O)F
Canonical SMILES:
OC(C(F)(F)F)CC(=O)N
InChI:
InChI=1S/C4H6F3NO2/c5-4(6,7)2(9)1-3(8)10/h2,9H,1H2,(H2,8,10)
InChIKey:
BISBCYIQXZYLBB-UHFFFAOYSA-N

Cite this record

CBID:98388 http://www.chembase.cn/molecule-98388.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,4,4-trifluoro-3-hydroxybutanamide
IUPAC Traditional name
4,4,4-trifluoro-3-hydroxybutanamide
Synonyms
3-Hydroxy-4,4,4-trifluorobutyramide
CAS Number
453-34-9
PubChem SID
162084826
PubChem CID
45075650

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC5462 external link Add to cart Please log in.
Data Source Data ID
PubChem 45075650 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.166283  H Acceptors
H Donor LogD (pH = 5.5) -0.5956612 
LogD (pH = 7.4) -0.5957293  Log P -0.5956603 
Molar Refractivity 25.9878 cm3 Polarizability 9.844224 Å3
Polar Surface Area 63.32 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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INTERNET

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