Home > Compound List > Compound details
107638-19-7 molecular structure
click picture or here to close

methyl (2Z)-3-amino-4,4,4-trifluorobut-2-enoate

ChemBase ID: 180057
Molecular Formular: C5H6F3NO2
Molecular Mass: 169.1018496
Monoisotopic Mass: 169.0350631
SMILES and InChIs

SMILES:
C(=O)(/C=C(/C(F)(F)F)\N)OC
Canonical SMILES:
COC(=O)/C=C(/C(F)(F)F)\N
InChI:
InChI=1S/C5H6F3NO2/c1-11-4(10)2-3(9)5(6,7)8/h2H,9H2,1H3/b3-2-
InChIKey:
DOGMZMZKOSVDNE-IHWYPQMZSA-N

Cite this record

CBID:180057 http://www.chembase.cn/molecule-180057.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2Z)-3-amino-4,4,4-trifluorobut-2-enoate
IUPAC Traditional name
methyl (2Z)-3-amino-4,4,4-trifluorobut-2-enoate
Synonyms
Methyl 3-Amino-4,4,4-Trifluorocrotonate
CAS Number
107638-19-7
PubChem SID
164235967
PubChem CID
9989634

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Chemik
CHB86142 external link Add to cart Please log in.
Data Source Data ID
PubChem 9989634 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.35520855  LogD (pH = 7.4) 0.35520896 
Log P 0.35520896  Molar Refractivity 32.2163 cm3
Polarizability 11.368498 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

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