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

• ChemBase ID: 260219
• Molecular Formular: C9H13FN2
• Molecular Mass: 168.2113232
• Monoisotopic Mass: 168.10627665
• SMILES: c1(cc(ccc1NCCC)F)N
• Canonical SMILES: CCCNc1ccc(cc1N)F
• InChI: InChI=1S/C9H13FN2/c1-2-5-12-9-4-3-7(10)6-8(9)11/h3-4,6,12H,2,5,11H2,1H3
• InChIKey: ZRKLXAJXEPZWCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1-N-propylbenzene-1,2-diamine
• IUPAC Traditional name: 4-fluoro-1-N-propylbenzene-1,2-diamine
• Synonyms: 4-fluoro-1-N-propylbenzene-1,2-diamine

Database IDs

• MDL Number: MFCD11186894
• PubChem SID: 164316129
• PubChem CID: 10749621

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4633015
• LogD (pH = 7.4): 1.6364064
• Log P: 1.6391302
• Molar Refractivity: 50.4412 cm^3
• Polarizability: 17.790157 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.001

Product Information

• Purity: 95%