2-propoxy-5-(trifluoromethyl)aniline hydrochloride

• ChemBase ID: 229924
• Molecular Formular: C10H13ClF3NO
• Molecular Mass: 255.6645296
• Monoisotopic Mass: 255.06377638
• SMILES: C(c1cc(c(cc1)OCCC)N)(F)(F)F.Cl
• Canonical SMILES: CCCOc1ccc(cc1N)C(F)(F)F.Cl
• InChI: InChI=1S/C10H12F3NO.ClH/c1-2-5-15-9-4-3-7(6-8(9)14)10(11,12)13;/h3-4,6H,2,5,14H2,1H3;1H
• InChIKey: IOADDFJRFBXKDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propoxy-5-(trifluoromethyl)aniline hydrochloride
• IUPAC Traditional name: 2-propoxy-5-(trifluoromethyl)aniline hydrochloride
• Synonyms: 2-propoxy-5-(trifluoromethyl)aniline hydrochloride

Database IDs

• MDL Number: MFCD07288186
• PubChem SID: 164285834
• PubChem CID: 16244956

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7409658
• LogD (pH = 7.4): 2.7437913
• Log P: 2.7438273
• Molar Refractivity: 52.4679 cm^3
• Polarizability: 18.816301 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.578

Product Information

• Purity: 95%
• Salt Data: HCl