1-(2-nitrophenyl)-2,2,2-trifluoroethyl]-arsenocholine

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.

Nitrobenzenes

Organic compounds

Benzenoids

Benzene and substituted derivatives

Nitrobenzenes

Calculated Property

kind Value Source
logP 1.11 ALOGPS
logS -5.3 ALOGPS
Water Solubility 2.11e-03 g/l ALOGPS
logP 1.83 ChemAxon
IUPAC Name trimethyl({2-[(1S)-2,2,2-trifluoro-1-{2-[hydroxy(oxo)azaniumyl]phenyl}ethoxy]ethyl})arsanium ChemAxon
Traditional IUPAC Name trimethyl({2-[(1S)-2,2,2-trifluoro-1-{2-[hydroxy(oxo)ammonio]phenyl}ethoxy]ethyl})arsanium ChemAxon
Molecular Weight 369.2117 ChemAxon
Monoisotopic Weight 369.053299511 ChemAxon
SMILES [H][C@](OCC[As+](C)(C)C)(C1=CC=CC=C1[N+](O)=O)C(F)(F)F ChemAxon
Molecular Formula C13H19AsF3NO3 ChemAxon
InChI InChI=1S/C13H19AsF3NO3/c1-14(2,3)8-9-21-12(13(15,16)17)10-6-4-5-7-11(10)18(19)20/h4-7,12H,8-9H2,1-3H3,(H,19,20)/q+2/t12-/m0/s1 ChemAxon
InChIKey InChIKey=LUSVMAVUPPIHKA-LBPRGKRZSA-N ChemAxon
Polar Surface Area (PSA) 49.54 ChemAxon
Refractivity 70.62 ChemAxon
Polarizability 29.82 ChemAxon
Rotatable Bond Count 7 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) -11 ChemAxon
pKa (strongest basic) -4.3 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Acetylcholinesterase : in Human