2-fluoro-6-(pyrrolidin-1-yl)benzaldehyde

• ChemBase ID: 232877
• Molecular Formular: C11H12FNO
• Molecular Mass: 193.2174832
• Monoisotopic Mass: 193.09029223
• SMILES: c1(c(N2CCCC2)cccc1F)C=O
• Canonical SMILES: O=Cc1c(F)cccc1N1CCCC1
• InChI: InChI=1S/C11H12FNO/c12-10-4-3-5-11(9(10)8-14)13-6-1-2-7-13/h3-5,8H,1-2,6-7H2
• InChIKey: GCJAQWVHRQAPGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-(pyrrolidin-1-yl)benzaldehyde
• IUPAC Traditional name: 2-fluoro-6-(pyrrolidin-1-yl)benzaldehyde
• Synonyms: 2-fluoro-6-pyrrolidin-1-ylbenzaldehyde

Database IDs

• MDL Number: MFCD06660487
• PubChem SID: 164288787
• PubChem CID: 3822448

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3422709
• LogD (pH = 7.4): 2.342291
• Log P: 2.3422914
• Molar Refractivity: 54.828 cm^3
• Polarizability: 19.672525 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43°C
• Hydrophobicity(logP): 2.888

Product Information

• Purity: 95%