N,N,N-trimethyl-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)anilinium

• ChemBase ID: 3044
• Molecular Formular: C11H15F3NO2+
• Molecular Mass: 250.2375096
• Monoisotopic Mass: 250.10548839
• SMILES: C[N+](C)(C)c1cccc(c1)C(O)(O)C(F)(F)F
• Canonical SMILES: FC(C(c1cccc(c1)[N+](C)(C)C)(O)O)(F)F
• 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
• InChIKey: KGVDBJQLTHWAJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,N-trimethyl-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)anilinium
• IUPAC Traditional name: N,N,N-trimethyl-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)anilinium
• Synonyms: M-(N,N,N-Trimethylammonio)-2,2,2-Trifluoro-1,1-Dihydroxyethylbenzene

Database IDs

• PubChem SID: 46505991; 160966491
• PubChem CID: 3991

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.528799
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8387854
• LogD (pH = 7.4): -0.9516128
• Log P: -1.9092205
• Molar Refractivity: 69.0828 cm^3
• Polarizability: 21.564886 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.62
• LOG S: -4.52
• Solubility (Water): 8.72e-03 g/l

DETAILS

DrugBank - DB03359

Drug information: experimental