(1R,8S,11S)-3-(trifluoromethyl)tricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-11-amine

• ChemBase ID: 5755
• Molecular Formular: C12H12F3N
• Molecular Mass: 227.2255896
• Monoisotopic Mass: 227.09218405
• SMILES: [C@@H]12c3c(c(ccc3)C(F)(F)F)[C@@H](CC1)[C@H]2N
• Canonical SMILES: N[C@@H]1[C@@H]2CC[C@H]1c1c2c(ccc1)C(F)(F)F
• InChI: InChI=1S/C12H12F3N/c13-12(14,15)9-3-1-2-6-7-4-5-8(10(6)9)11(7)16/h1-3,7-8,11H,4-5,16H2/t7-,8+,11-/m0/s1
• InChIKey: HHIJEPNAHYLKPE-RNSXUZJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,8S,11S)-3-(trifluoromethyl)tricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-11-amine
• IUPAC Traditional name: (1R,8S,11S)-3-(trifluoromethyl)tricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-11-amine
• Synonyms: (1S,4R,9S)-5-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-9-amine

Database IDs

• PubChem SID: 99444599; 160969182
• PubChem CID: 44176358; 46937127

CALCULATED PROPERTIES

JChem

• Log P: 2.6313992
• Molar Refractivity: 55.3809 cm^3
• Polarizability: 20.495176 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.38500297
• LogD (pH = 7.4): 0.21190205

ALOGPS 2.1

• LOG S: -2.7
• Solubility (Water): 4.51e-01 g/l
• Log P: 3.09

DETAILS

DrugBank - DB08128

Drug information: experimental