4-butoxy-3-(trifluoromethyl)aniline hydrochloride

• ChemBase ID: 20182
• Molecular Formular: C11H15ClF3NO
• Molecular Mass: 269.6911096
• Monoisotopic Mass: 269.07942645
• SMILES: c1(C(F)(F)F)c(ccc(c1)N)OCCCC.Cl
• Canonical SMILES: CCCCOc1ccc(cc1C(F)(F)F)N.Cl
• InChI: InChI=1S/C11H14F3NO.ClH/c1-2-3-6-16-10-5-4-8(15)7-9(10)11(12,13)14;/h4-5,7H,2-3,6,15H2,1H3;1H
• InChIKey: TXMDOXXIWTWWQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butoxy-3-(trifluoromethyl)aniline hydrochloride
• IUPAC Traditional name: 4-butoxy-3-(trifluoromethyl)aniline hydrochloride
• Synonyms: 4-Butoxy-3-(trifluoromethyl)aniline hydrochloride

Database IDs

• MDL Number: MFCD09997052
• PubChem SID: 160983489
• PubChem CID: 46735581

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1698017
• LogD (pH = 7.4): 3.1881568
• Log P: 3.188396
• Molar Refractivity: 57.0689 cm^3
• Polarizability: 20.620966 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false