4-fluoro-2-(1H-pyrrol-1-yl)aniline

• ChemBase ID: 248007
• Molecular Formular: C10H9FN2
• Molecular Mass: 176.1902632
• Monoisotopic Mass: 176.07497652
• SMILES: n1(c2cc(ccc2N)F)cccc1
• Canonical SMILES: Fc1ccc(c(c1)n1cccc1)N
• InChI: InChI=1S/C10H9FN2/c11-8-3-4-9(12)10(7-8)13-5-1-2-6-13/h1-7H,12H2
• InChIKey: OBYNCEWXEFEESX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-(1H-pyrrol-1-yl)aniline
• IUPAC Traditional name: 4-fluoro-2-(pyrrol-1-yl)aniline
• Synonyms: 4-fluoro-2-(1H-pyrrol-1-yl)aniline

Database IDs

• MDL Number: MFCD18304151
• PubChem SID: 164303917
• PubChem CID: 46915164

CALCULATED PROPERTIES

• Polarizability: 19.096266 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8889679
• LogD (pH = 7.4): 1.9177208
• Log P: 1.9181
• Molar Refractivity: 60.7272 cm^3

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 2.626

Product Information

• Purity: 95%