2-[(2-aminoethyl)amino]-6-fluorobenzonitrile hydrochloride

• ChemBase ID: 258591
• Molecular Formular: C9H11ClFN3
• Molecular Mass: 215.6551432
• Monoisotopic Mass: 215.06255327
• SMILES: c1(C#N)c(NCCN)cccc1F.Cl
• Canonical SMILES: NCCNc1cccc(c1C#N)F.Cl
• InChI: InChI=1S/C9H10FN3.ClH/c10-8-2-1-3-9(7(8)6-12)13-5-4-11;/h1-3,13H,4-5,11H2;1H
• InChIKey: GGWDADZZMGESEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-aminoethyl)amino]-6-fluorobenzonitrile hydrochloride
• IUPAC Traditional name: 2-[(2-aminoethyl)amino]-6-fluorobenzonitrile hydrochloride
• Synonyms: 2-[(2-aminoethyl)amino]-6-fluorobenzonitrile hydrochloride

Database IDs

• MDL Number: MFCD11798832
• PubChem SID: 164314501
• PubChem CID: 42935471

CALCULATED PROPERTIES

• Acid pKa: 17.307734
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.350868
• LogD (pH = 7.4): -1.5095475
• Log P: 0.64783823
• Molar Refractivity: 50.1396 cm^3
• Polarizability: 18.17863 Å^3
• Polar Surface Area: 61.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 301 - 303°C
• Hydrophobicity(logP): 1.335

Product Information

• Purity: 95%