4-[(ethylamino)methyl]-3-fluorobenzonitrile hydrochloride

• ChemBase ID: 271426
• Molecular Formular: C10H12ClFN2
• Molecular Mass: 214.6670832
• Monoisotopic Mass: 214.06730429
• SMILES: N#Cc1cc(c(cc1)CNCC)F.Cl
• Canonical SMILES: CCNCc1ccc(cc1F)C#N.Cl
• InChI: InChI=1S/C10H11FN2.ClH/c1-2-13-7-9-4-3-8(6-12)5-10(9)11;/h3-5,13H,2,7H2,1H3;1H
• InChIKey: BLZKHCVGOPBMSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(ethylamino)methyl]-3-fluorobenzonitrile hydrochloride
• IUPAC Traditional name: 4-[(ethylamino)methyl]-3-fluorobenzonitrile hydrochloride
• Synonyms: 4-[(ethylamino)methyl]-3-fluorobenzonitrile hydrochloride

Database IDs

• MDL Number: MFCD17977126
• PubChem SID: 164327336
• PubChem CID: 50988236

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0741334
• LogD (pH = 7.4): 0.49233127
• Log P: 1.8872007
• Molar Refractivity: 49.9926 cm^3
• Polarizability: 18.85629 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 1.615

Product Information

• Purity: 95%