(4-bromobutyl)[(4-fluorophenyl)methyl]methylamine hydrobromide

• ChemBase ID: 238111
• Molecular Formular: C12H18Br2FN
• Molecular Mass: 355.0844232
• Monoisotopic Mass: 352.9790018
• SMILES: N(Cc1ccc(F)cc1)(CCCCBr)C.Br
• Canonical SMILES: BrCCCCN(Cc1ccc(cc1)F)C.Br
• InChI: InChI=1S/C12H17BrFN.BrH/c1-15(9-3-2-8-13)10-11-4-6-12(14)7-5-11;/h4-7H,2-3,8-10H2,1H3;1H
• InChIKey: RDLQFHYOMSCLEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromobutyl)[(4-fluorophenyl)methyl]methylamine hydrobromide
• IUPAC Traditional name: (4-bromobutyl)[(4-fluorophenyl)methyl]methylamine hydrobromide
• Synonyms: (4-bromobutyl)[(4-fluorophenyl)methyl]methylamine hydrobromide

Database IDs

• MDL Number: MFCD22375343
• PubChem SID: 164294021
• PubChem CID: 71756095

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.19585311
• LogD (pH = 7.4): 1.6856254
• Log P: 3.484652
• Molar Refractivity: 66.6539 cm^3
• Polarizability: 25.22041 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 3.559

Product Information

• Purity: 95%