1-(2-aminoethoxy)-3-(trifluoromethyl)benzene hydrochloride

• ChemBase ID: 259539
• Molecular Formular: C9H11ClF3NO
• Molecular Mass: 241.6379496
• Monoisotopic Mass: 241.04812632
• SMILES: C(c1cc(OCCN)ccc1)(F)(F)F.Cl
• Canonical SMILES: NCCOc1cccc(c1)C(F)(F)F.Cl
• InChI: InChI=1S/C9H10F3NO.ClH/c10-9(11,12)7-2-1-3-8(6-7)14-5-4-13;/h1-3,6H,4-5,13H2;1H
• InChIKey: PUCMINVFHFAQML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-3-(trifluoromethyl)benzene hydrochloride
• IUPAC Traditional name: 1-(2-aminoethoxy)-3-(trifluoromethyl)benzene hydrochloride
• Synonyms: 1-(2-aminoethoxy)-3-(trifluoromethyl)benzene hydrochloride

Database IDs

• MDL Number: MFCD00793842
• PubChem SID: 164315449
• PubChem CID: 42950515

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0651586
• LogD (pH = 7.4): 0.04047959
• Log P: 1.8964392
• Molar Refractivity: 46.4447 cm^3
• Polarizability: 17.357843 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.39

Product Information

• Purity: 95%