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

3-(1H-imidazol-1-ylmethyl)-1-(3,3,3-trifluoropropyl)piperidine

ChemBase ID: 323784
Molecular Formular: C12H18F3N3
Molecular Mass: 261.2866296
Monoisotopic Mass: 261.14528225
SMILES and InChIs

SMILES:
C(CCN1CC(Cn2cncc2)CCC1)(F)(F)F
Canonical SMILES:
FC(CCN1CCCC(C1)Cn1cncc1)(F)F
InChI:
InChI=1S/C12H18F3N3/c13-12(14,15)3-6-17-5-1-2-11(8-17)9-18-7-4-16-10-18/h4,7,10-11H,1-3,5-6,8-9H2
InChIKey:
KYFZXHCXGSZBBK-UHFFFAOYSA-N

Cite this record

CBID:323784 http://www.chembase.cn/molecule-323784.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1H-imidazol-1-ylmethyl)-1-(3,3,3-trifluoropropyl)piperidine
IUPAC Traditional name
3-(imidazol-1-ylmethyl)-1-(3,3,3-trifluoropropyl)piperidine
Synonyms
3-(1H-imidazol-1-ylmethyl)-1-(3,3,3-trifluoropropyl)piperidine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11481896 external link Add to cart
Data Source Data ID Price
ChemBridge
11481896 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) -1.898423  LogD (pH = 7.4) 0.17040356 
Log P 1.5382745  Molar Refractivity 63.9817 cm3
Polarizability 23.710314 Å3 Polar Surface Area 21.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.8  LOG S -1.64 
Polar Surface Area 21.06 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