trimethyl({2-[(1S)-2,2,2-trifluoro-1-(2-nitrophenyl)ethoxy]ethyl})arsanium

• ChemBase ID: 5198
• Molecular Formular: C13H18AsF3NO3+
• Molecular Mass: 368.2037296
• Monoisotopic Mass: 368.0454741
• SMILES: [As+](C)(C)(C)CCO[C@H](C(F)(F)F)c1c(cccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1[C@@H](C(F)(F)F)OCC[As+](C)(C)C
• InChI: InChI=1S/C13H18AsF3NO3/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/q+1/t12-/m0/s1
• InChIKey: CXESBBIBKWBQOV-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl({2-[(1S)-2,2,2-trifluoro-1-(2-nitrophenyl)ethoxy]ethyl})arsanium
• IUPAC Traditional name: trimethyl({2-[(1S)-2,2,2-trifluoro-1-(2-nitrophenyl)ethoxy]ethyl})arsanium
• Synonyms: 1-(2-nitrophenyl)-2,2,2-trifluoroethyl]-arsenocholine

Database IDs

• PubChem SID: 160968628; 99444026
• PubChem CID: 46937080

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0809
• LogD (pH = 7.4): 4.0809
• Log P: 4.0809
• Molar Refractivity: 70.5007 cm^3
• Polarizability: 29.58391 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.11
• LOG S: -5.32
• Solubility (Water): 2.11e-03 g/l

DETAILS

DrugBank - DB07555

Drug information: experimental