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

• ChemBase ID: 47837
• Molecular Formular: C10H13FN2
• Molecular Mass: 180.2220232
• Monoisotopic Mass: 180.10627665
• SMILES: c1(N2CCCC2)c(cc(cc1)N)F
• Canonical SMILES: Nc1ccc(c(c1)F)N1CCCC1
• InChI: InChI=1S/C10H13FN2/c11-9-7-8(12)3-4-10(9)13-5-1-2-6-13/h3-4,7H,1-2,5-6,12H2
• InChIKey: NOTAKFXSHAJNDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 93246-54-9
• MDL Number: MFCD07403468
• PubChem SID: 162052600
• PubChem CID: 6500524

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7080971
• LogD (pH = 7.4): 1.7995614
• Log P: 1.8008631
• Molar Refractivity: 52.9444 cm^3
• Polarizability: 18.90417 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 158°C
• Hydrophobicity(logP): 1.668

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%