{3-[(cyclopentyloxy)methyl]-4-fluorophenyl}methanamine

• ChemBase ID: 273225
• Molecular Formular: C13H18FNO
• Molecular Mass: 223.2865232
• Monoisotopic Mass: 223.13724242
• SMILES: c1(c(ccc(c1)CN)F)COC1CCCC1
• Canonical SMILES: NCc1ccc(c(c1)COC1CCCC1)F
• InChI: InChI=1S/C13H18FNO/c14-13-6-5-10(8-15)7-11(13)9-16-12-3-1-2-4-12/h5-7,12H,1-4,8-9,15H2
• InChIKey: KCADTDRVFYUOHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(cyclopentyloxy)methyl]-4-fluorophenyl}methanamine
• IUPAC Traditional name: {3-[(cyclopentyloxy)methyl]-4-fluorophenyl}methanamine
• Synonyms: {3-[(cyclopentyloxy)methyl]-4-fluorophenyl}methanamine

Database IDs

• MDL Number: MFCD09808744
• PubChem SID: 164329135
• PubChem CID: 20119576

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.50462615
• LogD (pH = 7.4): 0.51404756
• Log P: 2.472195
• Molar Refractivity: 62.7281 cm^3
• Polarizability: 24.348095 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.367

Product Information

• Purity: 95%