2-(2-fluorophenoxy)cyclohexan-1-amine hydrochloride

• ChemBase ID: 274209
• Molecular Formular: C12H17ClFNO
• Molecular Mass: 245.7208832
• Monoisotopic Mass: 245.09827007
• SMILES: O(c1c(F)cccc1)C1C(N)CCCC1.Cl
• Canonical SMILES: NC1CCCCC1Oc1ccccc1F.Cl
• InChI: InChI=1S/C12H16FNO.ClH/c13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)14;/h1,3,5,7,10,12H,2,4,6,8,14H2;1H
• InChIKey: BDUKXRXPOVMWAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenoxy)cyclohexan-1-amine hydrochloride
• IUPAC Traditional name: 2-(2-fluorophenoxy)cyclohexan-1-amine hydrochloride
• Synonyms: 2-(2-fluorophenoxy)cyclohexan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD18838747
• PubChem SID: 164330119
• PubChem CID: 54593069

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.42227462
• LogD (pH = 7.4): 0.42584884
• Log P: 2.5757616
• Molar Refractivity: 56.7708 cm^3
• Polarizability: 22.503702 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 2.747

Product Information

• Purity: 95%