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

• ChemBase ID: 267364
• Molecular Formular: C9H13FN2
• Molecular Mass: 168.2113232
• Monoisotopic Mass: 168.10627665
• SMILES: c1(NC(C)C)cc(ccc1N)F
• Canonical SMILES: CC(Nc1cc(F)ccc1N)C
• InChI: InChI=1S/C9H13FN2/c1-6(2)12-9-5-7(10)3-4-8(9)11/h3-6,12H,11H2,1-2H3
• InChIKey: KVWKNKQHTOSTMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1-N-(propan-2-yl)benzene-1,2-diamine
• IUPAC Traditional name: 5-fluoro-1-N-isopropylbenzene-1,2-diamine
• Synonyms: 5-fluoro-1-N-(propan-2-yl)benzene-1,2-diamine

Database IDs

• MDL Number: MFCD16744198
• PubChem SID: 164323274
• PubChem CID: 10487304

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5016938
• LogD (pH = 7.4): 1.532772
• Log P: 1.5331829
• Molar Refractivity: 50.336 cm^3
• Polarizability: 17.79004 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.781

Product Information

• Purity: 95%