Home > Compound List > Compound details
 molecular structure
click picture or here to close

N-(1,4-dioxan-2-ylmethyl)-2-(trifluoromethyl)benzamide

ChemBase ID: 470407
Molecular Formular: C13H14F3NO3
Molecular Mass: 289.2503696
Monoisotopic Mass: 289.09257797
SMILES and InChIs

SMILES:
C(c1c(C(=O)NCC2OCCOC2)cccc1)(F)(F)F
Canonical SMILES:
O=C(c1ccccc1C(F)(F)F)NCC1COCCO1
InChI:
InChI=1S/C13H14F3NO3/c14-13(15,16)11-4-2-1-3-10(11)12(18)17-7-9-8-19-5-6-20-9/h1-4,9H,5-8H2,(H,17,18)
InChIKey:
GFJCKSQJXABXBV-UHFFFAOYSA-N

Cite this record

CBID:470407 http://www.chembase.cn/molecule-470407.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(1,4-dioxan-2-ylmethyl)-2-(trifluoromethyl)benzamide
IUPAC Traditional name
N-(1,4-dioxan-2-ylmethyl)-2-(trifluoromethyl)benzamide
Synonyms
N-(1,4-dioxan-2-ylmethyl)-2-(trifluoromethyl)benzamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 33948875 external link Add to cart
Data Source Data ID Price
ChemBridge
33948875 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.137813  H Acceptors
H Donor LogD (pH = 5.5) 1.7197016 
LogD (pH = 7.4) 1.7197016  Log P 1.7197018 
Molar Refractivity 65.795 cm3 Polarizability 24.309973 Å3
Polar Surface Area 47.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.54  LOG S -2.62 
Polar Surface Area 47.56 Å2 Rotatable Bonds

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