2,4-difluoro-5-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}aniline

• ChemBase ID: 254037
• Molecular Formular: C13H14F2N4
• Molecular Mass: 264.2738664
• Monoisotopic Mass: 264.11865291
• SMILES: c1(n2c(nn1)CCCCC2)c1c(cc(c(c1)N)F)F
• Canonical SMILES: Fc1cc(F)c(cc1c1nnc2n1CCCCC2)N
• InChI: InChI=1S/C13H14F2N4/c14-9-7-10(15)11(16)6-8(9)13-18-17-12-4-2-1-3-5-19(12)13/h6-7H,1-5,16H2
• InChIKey: QEKPXVDIUONEPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-5-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}aniline
• IUPAC Traditional name: 2,4-difluoro-5-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}aniline
• Synonyms: 2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline

Database IDs

• MDL Number: MFCD09403621
• PubChem SID: 164309947
• PubChem CID: 17485408

CALCULATED PROPERTIES

• Acid pKa: 18.580194
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8379266
• LogD (pH = 7.4): 1.8384467
• Log P: 1.8384534
• Molar Refractivity: 80.8985 cm^3
• Polarizability: 25.38543 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.661

Product Information

• Purity: 95%