1-(2,4-difluorophenyl)-5-methyl-1,4-diazepane

• ChemBase ID: 275887
• Molecular Formular: C12H16F2N2
• Molecular Mass: 226.2656464
• Monoisotopic Mass: 226.12815496
• SMILES: N1(c2c(cc(cc2)F)F)CCC(NCC1)C
• Canonical SMILES: CC1NCCN(CC1)c1ccc(cc1F)F
• InChI: InChI=1S/C12H16F2N2/c1-9-4-6-16(7-5-15-9)12-3-2-10(13)8-11(12)14/h2-3,8-9,15H,4-7H2,1H3
• InChIKey: MMIAVFTUGVDXRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-difluorophenyl)-5-methyl-1,4-diazepane
• IUPAC Traditional name: 1-(2,4-difluorophenyl)-5-methyl-1,4-diazepane
• Synonyms: 1-(2,4-difluorophenyl)-5-methyl-1,4-diazepane

Database IDs

• MDL Number: MFCD14690090
• PubChem SID: 164331797
• PubChem CID: 54593903

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8894732
• LogD (pH = 7.4): 0.051136956
• Log P: 2.3072999
• Molar Refractivity: 60.959 cm^3
• Polarizability: 22.66085 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.667

Product Information

• Purity: 95%