Home > Compound List > Compound details
241154-04-1 molecular structure
click picture or here to close

3,3,3-trifluoro-2-(furan-2-ylmethyl)propanoic acid

ChemBase ID: 98656
Molecular Formular: C8H7F3O3
Molecular Mass: 208.1345896
Monoisotopic Mass: 208.03472874
SMILES and InChIs

SMILES:
o1cccc1CC(C(=O)O)C(F)(F)F
Canonical SMILES:
OC(=O)C(C(F)(F)F)Cc1ccco1
InChI:
InChI=1S/C8H7F3O3/c9-8(10,11)6(7(12)13)4-5-2-1-3-14-5/h1-3,6H,4H2,(H,12,13)
InChIKey:
QBYZPEJVGHRMIX-UHFFFAOYSA-N

Cite this record

CBID:98656 http://www.chembase.cn/molecule-98656.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,3,3-trifluoro-2-(furan-2-ylmethyl)propanoic acid
IUPAC Traditional name
3,3,3-trifluoro-2-(furan-2-ylmethyl)propanoic acid
Synonyms
2-(2-Carboxy-3,3,3-trifluoroprop-1-yl)furan
3-(Fur-2-yl)-2-(trifluoromethyl)propionic acid
3-(Fur-2-yl)-2-(trifluoromethyl)propanoic acid
CAS Number
241154-04-1
MDL Number
MFCD01320771
PubChem SID
162085042
PubChem CID
2774839

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC5931 external link Add to cart Please log in.
Data Source Data ID
PubChem 2774839 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.883068  H Acceptors
H Donor LogD (pH = 5.5) 0.2452995 
LogD (pH = 7.4) -1.354795  Log P 1.8673153 
Molar Refractivity 40.0185 cm3 Polarizability 14.812942 Å3
Polar Surface Area 50.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Corrosive 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