2-[4-(4-fluorophenoxy)phenyl]ethan-1-amine hydrochloride

• ChemBase ID: 242570
• Molecular Formular: C14H15ClFNO
• Molecular Mass: 267.7264032
• Monoisotopic Mass: 267.08262001
• SMILES: O(c1ccc(cc1)CCN)c1ccc(F)cc1.Cl
• Canonical SMILES: NCCc1ccc(cc1)Oc1ccc(cc1)F.Cl
• InChI: InChI=1S/C14H14FNO.ClH/c15-12-3-7-14(8-4-12)17-13-5-1-11(2-6-13)9-10-16;/h1-8H,9-10,16H2;1H
• InChIKey: WFMWPKGLNDXEOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-fluorophenoxy)phenyl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[4-(4-fluorophenoxy)phenyl]ethanamine hydrochloride
• Synonyms: 2-[4-(4-fluorophenoxy)phenyl]ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22566069
• PubChem SID: 164298480
• PubChem CID: 71757045

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.020078693
• LogD (pH = 7.4): 0.71467215
• Log P: 3.0306647
• Molar Refractivity: 65.7436 cm^3
• Polarizability: 25.433413 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 3.674

Product Information

• Purity: 95%