3-fluoro-4-(piperidin-1-yl)aniline

• ChemBase ID: 17938
• Molecular Formular: C11H15FN2
• Molecular Mass: 194.2486032
• Monoisotopic Mass: 194.12192671
• SMILES: N1(c2c(cc(cc2)N)F)CCCCC1
• Canonical SMILES: Nc1ccc(c(c1)F)N1CCCCC1
• InChI: InChI=1S/C11H15FN2/c12-10-8-9(13)4-5-11(10)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7,13H2
• InChIKey: QBVOAZVDLKSGLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(piperidin-1-yl)aniline
• IUPAC Traditional name: 3-fluoro-4-(piperidin-1-yl)aniline
• Synonyms: 3-Fluoro-4-piperidin-1-yl-phenylamine

Database IDs

• CAS Number: 85983-56-8
• MDL Number: MFCD07801201
• PubChem SID: 160981245
• PubChem CID: 6485758

CALCULATED PROPERTIES

• Polarizability: 20.74124 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1454043
• LogD (pH = 7.4): 2.244016
• Log P: 2.245432
• Molar Refractivity: 57.5454 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false