(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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 3289-22-3
• MDL Number: MFCD00236475
• PubChem SID: 162249732
• PubChem CID: 71312163

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7354252
• LogD (pH = 7.4): 2.7354252
• Log P: 2.7354252
• Molar Refractivity: 51.6054 cm^3
• Polarizability: 18.55983 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 28
• Safety Statements: 53-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300
• GHS Precautionary statements: P264-P301 + P310
• 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
• RID/ADR: UN 2811 6.1/PG 1

Product Information

• Purity: ≥95% (NMR)
• Empirical Formula (Hill Notation): C11H6F6N2

DETAILS

Sigma Aldrich - F6551

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