(6-fluoro-1H-indazol-3-yl)methanamine

• ChemBase ID: 118083
• Molecular Formular: C8H8FN3
• Molecular Mass: 165.1676232
• Monoisotopic Mass: 165.07022549
• SMILES: n1[nH]c2c(c1CN)ccc(c2)F
• Canonical SMILES: NCc1n[nH]c2c1ccc(c2)F
• InChI: InChI=1S/C8H8FN3/c9-5-1-2-6-7(3-5)11-12-8(6)4-10/h1-3H,4,10H2,(H,11,12)
• InChIKey: WHNKYDOGHWSDBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-fluoro-1H-indazol-3-yl)methanamine
• IUPAC Traditional name: (6-fluoro-1H-indazol-3-yl)methanamine
• Synonyms: [(6-fluoro-1H-indazol-3-yl)methyl]amine

Database IDs

• MDL Number: MFCD16631896
• PubChem SID: 162091144
• PubChem CID: 49657938

CALCULATED PROPERTIES

• Acid pKa: 12.987834
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1483443
• LogD (pH = 7.4): -0.6371456
• Log P: 0.64624995
• Molar Refractivity: 44.2407 cm^3
• Polarizability: 17.650995 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.341

Product Information

• Purity: 95+%