Home > Compound List > Compound details
865652-21-7 molecular structure
click picture or here to close

1-[(2E)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-yl]-4-(trifluoromethyl)piperidine

ChemBase ID: 65935
Molecular Formular: C15H25BF3NO2
Molecular Mass: 319.1707096
Monoisotopic Mass: 319.19304411
SMILES and InChIs

SMILES:
C(=C\CN1CCC(CC1)C(F)(F)F)/B1OC(C(O1)(C)C)(C)C
Canonical SMILES:
FC(C1CCN(CC1)C/C=C/B1OC(C(O1)(C)C)(C)C)(F)F
InChI:
InChI=1S/C15H25BF3NO2/c1-13(2)14(3,4)22-16(21-13)8-5-9-20-10-6-12(7-11-20)15(17,18)19/h5,8,12H,6-7,9-11H2,1-4H3/b8-5+
InChIKey:
OSHWMNZNCOZQEZ-VMPITWQZSA-N

Cite this record

CBID:65935 http://www.chembase.cn/molecule-65935.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2E)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-yl]-4-(trifluoromethyl)piperidine
IUPAC Traditional name
1-[(2E)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-yl]-4-(trifluoromethyl)piperidine
Synonyms
(E)-1-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)allyl)-4-(trifluoromethyl)piperidine
CAS Number
865652-21-7
MDL Number
MFCD21648272
PubChem SID
162031674
PubChem CID
71299206

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
071301 external link Add to cart Please log in.
Data Source Data ID
PubChem 71299206 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.884467  LogD (pH = 7.4) 3.567906 
Log P 3.9811  Molar Refractivity 76.4446 cm3
Polarizability 30.754946 Å3 Polar Surface Area 21.7 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% 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