5-fluoro-2-[methyl(pentyl)amino]benzaldehyde

• ChemBase ID: 276018
• Molecular Formular: C13H18FNO
• Molecular Mass: 223.2865232
• Monoisotopic Mass: 223.13724242
• SMILES: c1(c(ccc(c1)F)N(CCCCC)C)C=O
• Canonical SMILES: CCCCCN(c1ccc(cc1C=O)F)C
• InChI: InChI=1S/C13H18FNO/c1-3-4-5-8-15(2)13-7-6-12(14)9-11(13)10-16/h6-7,9-10H,3-5,8H2,1-2H3
• InChIKey: HFNIFONPMRYDOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-[methyl(pentyl)amino]benzaldehyde
• IUPAC Traditional name: 5-fluoro-2-[methyl(pentyl)amino]benzaldehyde
• Synonyms: 5-fluoro-2-[methyl(pentyl)amino]benzaldehyde

Database IDs

• MDL Number: MFCD11639802
• PubChem SID: 164331928
• PubChem CID: 43312990

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7041018
• LogD (pH = 7.4): 3.7049508
• Log P: 3.7049615
• Molar Refractivity: 65.7616 cm^3
• Polarizability: 24.064373 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.37

Product Information

• Purity: 95%