Home > Compound List > Compound details
50632-83-2 molecular structure
click picture or here to close

4-(trifluoroacetamido)butanoic acid

ChemBase ID: 290005
Molecular Formular: C6H8F3NO3
Molecular Mass: 199.1278296
Monoisotopic Mass: 199.04562778
SMILES and InChIs

SMILES:
O=C(O)CCCNC(=O)C(F)(F)F
Canonical SMILES:
O=C(C(F)(F)F)NCCCC(=O)O
InChI:
InChI=1S/C6H8F3NO3/c7-6(8,9)5(13)10-3-1-2-4(11)12/h1-3H2,(H,10,13)(H,11,12)
InChIKey:
KTYYDHOWWCVUQJ-UHFFFAOYSA-N

Cite this record

CBID:290005 http://www.chembase.cn/molecule-290005.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(trifluoroacetamido)butanoic acid
IUPAC Traditional name
4-(trifluoroacetamido)butanoic acid
Synonyms
4-(2,2,2-Trifluoroacetamido)butanoic acid
CAS Number
50632-83-2
PubChem SID
180675536
PubChem CID
303592

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD227246 Please log in.
Data Source Data ID
PubChem 303592 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.823714  H Acceptors
H Donor LogD (pH = 5.5) -1.4339124 
LogD (pH = 7.4) -3.6892228  Log P 0.32937363 
Molar Refractivity 35.9118 cm3 Polarizability 13.419369 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle