3-fluoro-1-N-(propan-2-yl)benzene-1,2-diamine

• ChemBase ID: 260231
• Molecular Formular: C9H13FN2
• Molecular Mass: 168.2113232
• Monoisotopic Mass: 168.10627665
• SMILES: c1(c(NC(C)C)cccc1F)N
• Canonical SMILES: CC(Nc1cccc(c1N)F)C
• InChI: InChI=1S/C9H13FN2/c1-6(2)12-8-5-3-4-7(10)9(8)11/h3-6,12H,11H2,1-2H3
• InChIKey: MWTDLGUALTZRCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-1-N-(propan-2-yl)benzene-1,2-diamine
• IUPAC Traditional name: 3-fluoro-1-N-isopropylbenzene-1,2-diamine
• Synonyms: 3-fluoro-1-N-(propan-2-yl)benzene-1,2-diamine

Database IDs

• MDL Number: MFCD12149481
• PubChem SID: 164316141
• PubChem CID: 60783151

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 1.493024
• LogD (pH = 7.4): 1.5326535
• Log P: 1.5331829
• Molar Refractivity: 50.336 cm^3
• Polarizability: 17.791245 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 18.815544
• H Acceptors: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.701

Product Information

• Purity: 95%