2-fluoro-N-(prop-2-en-1-yl)aniline

• ChemBase ID: 24848
• Molecular Formular: C9H10FN
• Molecular Mass: 151.1808032
• Monoisotopic Mass: 151.07972755
• SMILES: c1(c(F)cccc1)NCC=C
• Canonical SMILES: C=CCNc1ccccc1F
• InChI: InChI=1S/C9H10FN/c1-2-7-11-9-6-4-3-5-8(9)10/h2-6,11H,1,7H2
• InChIKey: UWYIXKXHPQWTPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-(prop-2-en-1-yl)aniline
• IUPAC Traditional name: 2-fluoro-N-(prop-2-en-1-yl)aniline
• Synonyms: N-Allyl-N-(2-fluorophenyl)amine

Database IDs

• MDL Number: MFCD09971818
• PubChem SID: 160988155
• PubChem CID: 11457781

CALCULATED PROPERTIES

• Acid pKa: 16.842455
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.318518
• LogD (pH = 7.4): 2.3199573
• Log P: 2.3199756
• Molar Refractivity: 45.6309 cm^3
• Polarizability: 16.400076 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false