6-chloro-4-(1,4-diazepan-1-yl)-2-(trifluoromethyl)quinoline

• ChemBase ID: 100397
• Molecular Formular: C15H15ClF3N3
• Molecular Mass: 329.7479096
• Monoisotopic Mass: 329.09065984
• SMILES: n1c(cc(c2c1ccc(c2)Cl)N1CCCNCC1)C(F)(F)F
• Canonical SMILES: Clc1ccc2c(c1)c(cc(n2)C(F)(F)F)N1CCNCCC1
• InChI: InChI=1S/C15H15ClF3N3/c16-10-2-3-12-11(8-10)13(9-14(21-12)15(17,18)19)22-6-1-4-20-5-7-22/h2-3,8-9,20H,1,4-7H2
• InChIKey: MVHUZKMYTQZJPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-(1,4-diazepan-1-yl)-2-(trifluoromethyl)quinoline
• IUPAC Traditional name: 6-chloro-4-(1,4-diazepan-1-yl)-2-(trifluoromethyl)quinoline
• Synonyms: 1-[6-Chloro-2-(trifluoromethyl)quinol-4-yl]homopiperazine 97%

Database IDs

• MDL Number: MFCD03094526
• PubChem SID: 162086593
• PubChem CID: 2773914

CALCULATED PROPERTIES

• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43757245
• LogD (pH = 7.4): 1.4408417
• Log P: 3.6307192
• Molar Refractivity: 80.4352 cm^3
• Polarizability: 30.957273 Å^3

PROPERTIES

Safety Information

• Storage Warning: Irritant