Home > Compound List > Compound details
65239-69-2 molecular structure
click picture or here to close

1-(2,4-dihydroxy-3-propylphenyl)-2,2,2-trifluoroethan-1-one

ChemBase ID: 796238
Molecular Formular: C11H11F3O3
Molecular Mass: 248.1984496
Monoisotopic Mass: 248.06602887
SMILES and InChIs

SMILES:
C(=O)(C(F)(F)F)c1c(c(c(cc1)O)CCC)O
Canonical SMILES:
CCCc1c(O)ccc(c1O)C(=O)C(F)(F)F
InChI:
InChI=1S/C11H11F3O3/c1-2-3-6-8(15)5-4-7(9(6)16)10(17)11(12,13)14/h4-5,15-16H,2-3H2,1H3
InChIKey:
FNUWZRSFCFUFFU-UHFFFAOYSA-N

Cite this record

CBID:796238 http://www.chembase.cn/molecule-796238.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,4-dihydroxy-3-propylphenyl)-2,2,2-trifluoroethan-1-one
IUPAC Traditional name
1-(2,4-dihydroxy-3-propylphenyl)-2,2,2-trifluoroethanone
Synonyms
1-(2,4-dihydroxy-3-propylphenyl)-2,2,2-trifluoroethanone
CAS Number
65239-69-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O1997 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O1997 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.8576  H Acceptors
H Donor LogD (pH = 5.5) 4.106761 
LogD (pH = 7.4) 3.9792113  Log P 4.10865 
Molar Refractivity 55.676 cm3 Polarizability 20.19331 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% 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