3-fluoro-4-(pyrrolidin-1-yl)benzaldehyde

• ChemBase ID: 30405
• Molecular Formular: C11H12FNO
• Molecular Mass: 193.2174832
• Monoisotopic Mass: 193.09029223
• SMILES: c1(N2CCCC2)c(cc(C=O)cc1)F
• Canonical SMILES: O=Cc1ccc(c(c1)F)N1CCCC1
• InChI: InChI=1S/C11H12FNO/c12-10-7-9(8-14)3-4-11(10)13-5-1-2-6-13/h3-4,7-8H,1-2,5-6H2
• InChIKey: DAPLSJXIJFYSAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(pyrrolidin-1-yl)benzaldehyde
• IUPAC Traditional name: 3-fluoro-4-(pyrrolidin-1-yl)benzaldehyde
• Synonyms: 3-Fluoro-4-pyrrolidin-1-yl-benzaldehyde

Database IDs

• MDL Number: MFCD05237677
• PubChem SID: 160993712
• PubChem CID: 1081818

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3422906
• LogD (pH = 7.4): 2.3422914
• Log P: 2.3422914
• Molar Refractivity: 54.828 cm^3
• Polarizability: 19.670494 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