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

(1R,5S)-6-[(2,3,4-trifluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

ChemBase ID: 323835
Molecular Formular: C14H17F3N2
Molecular Mass: 270.2933896
Monoisotopic Mass: 270.13438321
SMILES and InChIs

SMILES:
N1(Cc2c(c(c(cc2)F)F)F)C[C@@H]2CC[C@H]1CNC2
Canonical SMILES:
Fc1ccc(c(c1F)F)CN1C[C@H]2CNC[C@@H]1CC2
InChI:
InChI=1S/C14H17F3N2/c15-12-4-2-10(13(16)14(12)17)8-19-7-9-1-3-11(19)6-18-5-9/h2,4,9,11,18H,1,3,5-8H2/t9-,11+/m1/s1
InChIKey:
CNKYLMTYJJITIU-KOLCDFICSA-N

Cite this record

CBID:323835 http://www.chembase.cn/molecule-323835.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,5S)-6-[(2,3,4-trifluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
IUPAC Traditional name
(1R,5S)-6-[(2,3,4-trifluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
Synonyms
(1R*,5S*)-6-(2,3,4-trifluorobenzyl)-3,6-diazabicyclo[3.2.2]nonane

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11489776 external link Add to cart
Data Source Data ID Price
ChemBridge
11489776 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -0.86700994  LogD (pH = 7.4) -0.2711265 
Log P 2.3769062  Molar Refractivity 67.8267 cm3
Polarizability 25.71313 Å3 Polar Surface Area 15.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.12  LOG S -1.97 
Polar Surface Area 15.27 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