2-fluoro-4-(piperidin-1-yl)benzaldehyde

• ChemBase ID: 31475
• Molecular Formular: C12H14FNO
• Molecular Mass: 207.2440632
• Monoisotopic Mass: 207.10594229
• SMILES: N1(c2cc(c(cc2)C=O)F)CCCCC1
• Canonical SMILES: O=Cc1ccc(cc1F)N1CCCCC1
• InChI: InChI=1S/C12H14FNO/c13-12-8-11(5-4-10(12)9-15)14-6-2-1-3-7-14/h4-5,8-9H,1-3,6-7H2
• InChIKey: FWOVDUNJKQSSNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-(piperidin-1-yl)benzaldehyde
• IUPAC Traditional name: 2-fluoro-4-(piperidin-1-yl)benzaldehyde
• Synonyms: 2-Fluoro-4-piperidin-1-yl-benzaldehyde

Database IDs

• MDL Number: MFCD06740033
• PubChem SID: 160994782
• PubChem CID: 4770421

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7865653
• LogD (pH = 7.4): 2.7868564
• Log P: 2.78686
• Molar Refractivity: 59.429 cm^3
• Polarizability: 21.505123 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false