1-N-cyclopropyl-3-fluorobenzene-1,2-diamine

• ChemBase ID: 260232
• Molecular Formular: C9H11FN2
• Molecular Mass: 166.1954432
• Monoisotopic Mass: 166.09062658
• SMILES: c1(c(NC2CC2)cccc1F)N
• Canonical SMILES: Nc1c(NC2CC2)cccc1F
• InChI: InChI=1S/C9H11FN2/c10-7-2-1-3-8(9(7)11)12-6-4-5-6/h1-3,6,12H,4-5,11H2
• InChIKey: TVFYWUJXINTVAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-cyclopropyl-3-fluorobenzene-1,2-diamine
• IUPAC Traditional name: 1-N-cyclopropyl-3-fluorobenzene-1,2-diamine
• Synonyms: 1-N-cyclopropyl-3-fluorobenzene-1,2-diamine

Database IDs

• MDL Number: MFCD12149485
• PubChem SID: 164316142
• PubChem CID: 50989650

CALCULATED PROPERTIES

• Acid pKa: 18.810822
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.203427
• LogD (pH = 7.4): 1.2250812
• Log P: 1.2253644
• Molar Refractivity: 48.3798 cm^3
• Polarizability: 17.071245 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.217

Product Information

• Purity: 95%