(3-fluoropyridin-4-yl)methanamine

• ChemBase ID: 70163
• Molecular Formular: C6H7FN2
• Molecular Mass: 126.1315832
• Monoisotopic Mass: 126.05932645
• SMILES: C(N)c1c(cncc1)F
• Canonical SMILES: NCc1ccncc1F
• InChI: InChI=1S/C6H7FN2/c7-6-4-9-2-1-5(6)3-8/h1-2,4H,3,8H2
• InChIKey: YPJQSIDUEOBFTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluoropyridin-4-yl)methanamine
• IUPAC Traditional name: (3-fluoropyridin-4-yl)methanamine
• Synonyms: (3-Fluoropyridin-4-yl)methanamine

Database IDs

• CAS Number: 870063-62-0
• MDL Number: MFCD11100727
• PubChem SID: 162035887
• PubChem CID: 45480462

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8219573
• LogD (pH = 7.4): -1.3840814
• Log P: 0.024043761
• Molar Refractivity: 32.5909 cm^3
• Polarizability: 12.466798 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%