2-(azepan-1-ylmethyl)-4-fluoroaniline

• ChemBase ID: 49192
• Molecular Formular: C13H19FN2
• Molecular Mass: 222.3017632
• Monoisotopic Mass: 222.15322684
• SMILES: c1(CN2CCCCCC2)c(ccc(c1)F)N
• Canonical SMILES: Nc1ccc(cc1CN1CCCCCC1)F
• InChI: InChI=1S/C13H19FN2/c14-12-5-6-13(15)11(9-12)10-16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10,15H2
• InChIKey: APZBLIZCQUVVIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-ylmethyl)-4-fluoroaniline
• IUPAC Traditional name: 2-(azepan-1-ylmethyl)-4-fluoroaniline
• Synonyms: 2-(1-Azepanylmethyl)-4-fluoroaniline

Database IDs

• MDL Number: MFCD12171379
• PubChem SID: 162053955
• PubChem CID: 20318927

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5635029
• LogD (pH = 7.4): 1.1121393
• Log P: 2.5233533
• Molar Refractivity: 66.2605 cm^3
• Polarizability: 24.801365 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false