Status : experimental

Chemical Classification

Calculated Property

kind Value Source
logP 3.09 ALOGPS
logS -2.7 ALOGPS
Water Solubility 4.51e-01 g/l ALOGPS
logP 2.63 ChemAxon
IUPAC Name (1R,8S,11S)-3-(trifluoromethyl)tricyclo[²,⁷]undeca-2,4,6-trien-11-amine ChemAxon
Traditional IUPAC Name (1R,8S,11S)-3-(trifluoromethyl)tricyclo[²,⁷]undeca-2,4,6-trien-11-amine ChemAxon
Molecular Weight 227.2256 ChemAxon
Monoisotopic Weight 227.092184004 ChemAxon
SMILES [H][C@]12CC[C@]([H])(C3=C(C=CC=C13)C(F)(F)F)[C@@]2([H])N ChemAxon
Molecular Formula C12H12F3N ChemAxon
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 ChemAxon
Polar Surface Area (PSA) 26.02 ChemAxon
Refractivity 55.38 ChemAxon
Polarizability 20.87 ChemAxon
Rotatable Bond Count 1 ChemAxon
H Bond Acceptor Count 1 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest basic) 9.94 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Phenylethanolamine N-methyltransferase : in Human