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3289-22-3 molecular structure
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(1S,4R)-3,3-bis(trifluoromethyl)bicyclo[2.2.1]heptane-2,2-dicarbonitrile

ChemBase ID: 155594
Molecular Formular: C11H8F6N2
Molecular Mass: 282.1850392
Monoisotopic Mass: 282.05916759
SMILES and InChIs

SMILES:
C1C[C@@H]2C[C@H]1C(C2(C(F)(F)F)C(F)(F)F)(C#N)C#N
Canonical SMILES:
N#CC1(C#N)[C@H]2CC[C@@H](C1(C(F)(F)F)C(F)(F)F)C2
InChI:
InChI=1S/C11H8F6N2/c12-10(13,14)9(11(15,16)17)7-2-1-6(3-7)8(9,4-18)5-19/h6-7H,1-3H2/t6-,7+/m0/s1
InChIKey:
MUIBMWREADMFQF-NKWVEPMBSA-N

Cite this record

CBID:155594 http://www.chembase.cn/molecule-155594.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,4R)-3,3-bis(trifluoromethyl)bicyclo[2.2.1]heptane-2,2-dicarbonitrile
IUPAC Traditional name
(1S,4R)-3,3-bis(trifluoromethyl)bicyclo[2.2.1]heptane-2,2-dicarbonitrile
Synonyms
Flucybene
CAS Number
3289-22-3
MDL Number
MFCD00236475
PubChem SID
162249732
PubChem CID
71312163

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
F6551 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312163 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7354252  LogD (pH = 7.4) 2.7354252 
Log P 2.7354252  Molar Refractivity 51.6054 cm3
Polarizability 18.55983 Å3 Polar Surface Area 47.58 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
solid expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
1 expand Show data source
Risk Statements
28 expand Show data source
Safety Statements
53-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300 expand Show data source
GHS Precautionary statements
P264-P301 + P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 1 expand Show data source
Purity
≥95% (NMR) expand Show data source
Empirical Formula (Hill Notation)
C11H6F6N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - F6551 external link
Biochem/physiol Actions
A potent non-competitive GABA antagonist in mammals, molluscs and insects; convulsant.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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