4-(3-aminopiperidin-1-yl)-3-fluorobenzonitrile

• ChemBase ID: 272799
• Molecular Formular: C12H14FN3
• Molecular Mass: 219.2580632
• Monoisotopic Mass: 219.11717568
• SMILES: N1(c2c(cc(C#N)cc2)F)CC(N)CCC1
• Canonical SMILES: N#Cc1ccc(c(c1)F)N1CCCC(C1)N
• InChI: InChI=1S/C12H14FN3/c13-11-6-9(7-14)3-4-12(11)16-5-1-2-10(15)8-16/h3-4,6,10H,1-2,5,8,15H2
• InChIKey: BHLIBSUTZMQCBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-aminopiperidin-1-yl)-3-fluorobenzonitrile
• IUPAC Traditional name: 4-(3-aminopiperidin-1-yl)-3-fluorobenzonitrile
• Synonyms: 4-(3-aminopiperidin-1-yl)-3-fluorobenzonitrile

Database IDs

• MDL Number: MFCD14617970
• PubChem SID: 164328709
• PubChem CID: 50989736

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2647674
• LogD (pH = 7.4): -0.6151178
• Log P: 1.7486686
• Molar Refractivity: 61.5856 cm^3
• Polarizability: 22.962044 Å^3
• Polar Surface Area: 53.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.757

Product Information

• Purity: 95%