3-fluoro-1-N-propylbenzene-1,2-diamine

• ChemBase ID: 260230
• Molecular Formular: C9H13FN2
• Molecular Mass: 168.2113232
• Monoisotopic Mass: 168.10627665
• SMILES: c1(c(NCCC)cccc1F)N
• Canonical SMILES: CCCNc1cccc(c1N)F
• InChI: InChI=1S/C9H13FN2/c1-2-6-12-8-5-3-4-7(10)9(8)11/h3-5,12H,2,6,11H2,1H3
• InChIKey: CVDJFPZPQFGRHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-1-N-propylbenzene-1,2-diamine
• IUPAC Traditional name: 3-fluoro-1-N-propylbenzene-1,2-diamine
• Synonyms: 3-fluoro-1-N-propylbenzene-1,2-diamine

Database IDs

• MDL Number: MFCD12149480
• PubChem SID: 164316140
• PubChem CID: 54592445

CALCULATED PROPERTIES

• Acid pKa: 18.840399
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6050938
• LogD (pH = 7.4): 1.6386846
• Log P: 1.6391302
• Molar Refractivity: 50.4412 cm^3
• Polarizability: 17.791367 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.921

Product Information

• Purity: 95%