3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)aniline

• ChemBase ID: 259282
• Molecular Formular: C12H18FN3
• Molecular Mass: 223.2898232
• Monoisotopic Mass: 223.14847581
• SMILES: N1(c2c(cc(cc2)N)F)CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)c1ccc(cc1F)N
• InChI: InChI=1S/C12H18FN3/c1-15-5-2-6-16(8-7-15)12-4-3-10(14)9-11(12)13/h3-4,9H,2,5-8,14H2,1H3
• InChIKey: DZVMBVDQVQEWNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)aniline
• IUPAC Traditional name: 3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)aniline
• Synonyms: 3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)aniline

Database IDs

• MDL Number: MFCD10693592
• PubChem SID: 164315192
• PubChem CID: 39871075

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5016652
• LogD (pH = 7.4): 0.32565784
• Log P: 1.302145
• Molar Refractivity: 66.3189 cm^3
• Polarizability: 24.108147 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 1.333

Product Information

• Purity: 95%