1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-amine

• ChemBase ID: 260482
• Molecular Formular: C13H19FN2O
• Molecular Mass: 238.3011632
• Monoisotopic Mass: 238.14814146
• SMILES: N1(Cc2cc(c(cc2)OC)F)CCC(CC1)N
• Canonical SMILES: COc1ccc(cc1F)CN1CCC(CC1)N
• InChI: InChI=1S/C13H19FN2O/c1-17-13-3-2-10(8-12(13)14)9-16-6-4-11(15)5-7-16/h2-3,8,11H,4-7,9,15H2,1H3
• InChIKey: DTKJIYJVOIPGOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-amine
• IUPAC Traditional name: 1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-amine
• Synonyms: 1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-amine

Database IDs

• MDL Number: MFCD11047988
• PubChem SID: 164316392
• PubChem CID: 24904752

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2363813
• LogD (pH = 7.4): -1.6931614
• Log P: 1.110851
• Molar Refractivity: 66.6621 cm^3
• Polarizability: 25.866713 Å^3
• Polar Surface Area: 38.49 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.184

Product Information

• Purity: 95%