[4-(2-chloro-4-nitrophenoxy)-3-fluorophenyl]methanamine hydrochloride

• ChemBase ID: 276552
• Molecular Formular: C13H11Cl2FN2O3
• Molecular Mass: 333.1424432
• Monoisotopic Mass: 332.0130758
• SMILES: [N+](=O)(c1cc(c(Oc2c(cc(cc2)CN)F)cc1)Cl)[O-].Cl
• Canonical SMILES: NCc1ccc(c(c1)F)Oc1ccc(cc1Cl)[N+](=O)[O-].Cl
• InChI: InChI=1S/C13H10ClFN2O3.ClH/c14-10-6-9(17(18)19)2-4-12(10)20-13-3-1-8(7-16)5-11(13)15;/h1-6H,7,16H2;1H
• InChIKey: XALICYKGIRUOGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-chloro-4-nitrophenoxy)-3-fluorophenyl]methanamine hydrochloride
• IUPAC Traditional name: [4-(2-chloro-4-nitrophenoxy)-3-fluorophenyl]methanamine hydrochloride
• Synonyms: [4-(2-chloro-4-nitrophenoxy)-3-fluorophenyl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD19382219
• PubChem SID: 164332462
• PubChem CID: 53530894

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3207271
• LogD (pH = 7.4): 1.4070532
• Log P: 3.2860322
• Molar Refractivity: 73.1181 cm^3
• Polarizability: 27.538374 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.361

Product Information

• Purity: 95%