2-fluoro-6-(pyrrolidin-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 51629
• Molecular Formular: C10H10FN3
• Molecular Mass: 191.2049032
• Monoisotopic Mass: 191.08587556
• SMILES: c1(c(nc(cc1)N1CCCC1)F)C#N
• Canonical SMILES: N#Cc1ccc(nc1F)N1CCCC1
• InChI: InChI=1S/C10H10FN3/c11-10-8(7-12)3-4-9(13-10)14-5-1-2-6-14/h3-4H,1-2,5-6H2
• InChIKey: JBPGNRHVOLTXAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-(pyrrolidin-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-fluoro-6-(pyrrolidin-1-yl)pyridine-3-carbonitrile
• Synonyms: 2-Fluoro-6-(pyrrolidin-1-yl)nicotinonitrile; 2-Fluoro-6-(pyrrolidin-1-yl)nicotinonitrile

Database IDs

• MDL Number: MFCD15530300
• PubChem SID: 162056392
• PubChem CID: 46318163

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.256601
• LogD (pH = 7.4): 2.256601
• Log P: 2.256601
• Molar Refractivity: 53.1369 cm^3
• Polarizability: 18.734169 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H10FN3

DETAILS

Sigma Aldrich - ADE000818

Other Notes
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