M-(N,N,N-Trimethylammonio)-2,2,2-Trifluoro-1,1-Dihydroxyethylbenzene

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as substituted anilines. These are organic compound containing an aniline group substituted at one or more positions.

Substituted anilines

Organic compounds

Benzenoids

Benzene and substituted derivatives

Anilines

Calculated Property

kind Value Source
logP -0.62 ALOGPS
logS -4.5 ALOGPS
Water Solubility 8.72e-03 g/l ALOGPS
logP -1.9 ChemAxon
IUPAC Name N,N,N-trimethyl-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)anilinium ChemAxon
Traditional IUPAC Name N,N,N-trimethyl-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)anilinium ChemAxon
Molecular Weight 250.2375 ChemAxon
Monoisotopic Weight 250.105488344 ChemAxon
SMILES C[N+](C)(C)C1=CC=CC(=C1)C(O)(O)C(F)(F)F ChemAxon
Molecular Formula C11H15F3NO2 ChemAxon
InChI InChI=1S/C11H15F3NO2/c1-15(2,3)9-6-4-5-8(7-9)10(16,17)11(12,13)14/h4-7,16-17H,1-3H3/q+1 ChemAxon
InChIKey InChIKey=KGVDBJQLTHWAJF-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 40.46 ChemAxon
Refractivity 69.08 ChemAxon
Polarizability 22.47 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 2 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 7.53 ChemAxon
pKa (strongest basic) -5.9 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Acetylcholinesterase : in Human