{6-[4-(4-bromobenzoyl)-3-fluorophenoxy]hexyl}(methyl)(prop-2-en-1-yl)amine

• ChemBase ID: 1782
• Molecular Formular: C23H27BrFNO2
• Molecular Mass: 448.3683832
• Monoisotopic Mass: 447.12091933
• SMILES: CN(CCCCCCOc1ccc(c(F)c1)C(=O)c1ccc(Br)cc1)CC=C
• Canonical SMILES: C=CCN(CCCCCCOc1ccc(c(c1)F)C(=O)c1ccc(cc1)Br)C
• InChI: InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3
• InChIKey: CMYCCJYVZIMDFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {6-[4-(4-bromobenzoyl)-3-fluorophenoxy]hexyl}(methyl)(prop-2-en-1-yl)amine
• IUPAC Traditional name: {6-[4-(4-bromobenzoyl)-3-fluorophenoxy]hexyl}(methyl)prop-2-en-1-ylamine
• Synonyms: R048-8071

Database IDs

• CAS Number: 161582-11-2
• PubChem SID: 46505901; 160965238
• PubChem CID: 1949

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0422175
• LogD (pH = 7.4): 4.3948054
• Log P: 6.402736
• Molar Refractivity: 116.8297 cm^3
• Polarizability: 44.703552 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 5.57
• LOG S: -6.46
• Solubility (Water): 1.55e-04 g/l

DETAILS

DrugBank - DB02016

Drug information: experimental