{4-[4-(trifluoromethyl)phenoxy]phenyl}methanamine hydrochloride

• ChemBase ID: 285216
• Molecular Formular: C14H13ClF3NO
• Molecular Mass: 303.7073296
• Monoisotopic Mass: 303.06377638
• SMILES: C(c1ccc(Oc2ccc(cc2)CN)cc1)(F)(F)F.Cl
• Canonical SMILES: NCc1ccc(cc1)Oc1ccc(cc1)C(F)(F)F.Cl
• InChI: InChI=1S/C14H12F3NO.ClH/c15-14(16,17)11-3-7-13(8-4-11)19-12-5-1-10(9-18)2-6-12;/h1-8H,9,18H2;1H
• InChIKey: UIPBFSAMGQHBPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[4-(trifluoromethyl)phenoxy]phenyl}methanamine hydrochloride
• IUPAC Traditional name: {4-[4-(trifluoromethyl)phenoxy]phenyl}methanamine hydrochloride
• Synonyms: {4-[4-(trifluoromethyl)phenoxy]phenyl}methanamine hydrochloride

Database IDs

• MDL Number: MFCD03840154
• PubChem SID: 180670747
• PubChem CID: 17749863

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.49135682
• LogD (pH = 7.4): 1.4470133
• Log P: 3.47715
• Molar Refractivity: 66.7459 cm^3
• Polarizability: 25.013544 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 4.075

Product Information

• Purity: 95%