[(3-chloro-5-fluorophenyl)methyl](methyl)[4-(morpholin-4-yl)butyl]amine

• ChemBase ID: 832376
• Molecular Formular: C16H24ClFN2O
• Molecular Mass: 314.8259632
• Monoisotopic Mass: 314.1561193
• SMILES: c1(cc(cc(c1)Cl)F)CN(CCCCN1CCOCC1)C
• Canonical SMILES: CN(Cc1cc(F)cc(c1)Cl)CCCCN1CCOCC1
• InChI: InChI=1S/C16H24ClFN2O/c1-19(13-14-10-15(17)12-16(18)11-14)4-2-3-5-20-6-8-21-9-7-20/h10-12H,2-9,13H2,1H3
• InChIKey: DHXASKYOKKQVBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-chloro-5-fluorophenyl)methyl](methyl)[4-(morpholin-4-yl)butyl]amine
• IUPAC Traditional name: [(3-chloro-5-fluorophenyl)methyl](methyl)[4-(morpholin-4-yl)butyl]amine
• Synonyms: (3-chloro-5-fluorobenzyl)methyl(4-morpholin-4-ylbutyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.1326096
• LogD (pH = 7.4): 1.2043879
• Log P: 3.0388558
• Molar Refractivity: 86.2255 cm^3
• Polarizability: 33.28651 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.46
• LOG S: -2.59
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 7