1,1,1-trifluoro-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]propan-2-ol

• ChemBase ID: 93645
• Molecular Formular: C11H18F6N2O2
• Molecular Mass: 324.2632392
• Monoisotopic Mass: 324.12724715
• SMILES: N1(CCCN(CC(C(F)(F)F)O)CC1)CC(O)C(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)CN1CCCN(CC1)CC(C(F)(F)F)O
• InChI: InChI=1S/C11H18F6N2O2/c12-10(13,14)8(20)6-18-2-1-3-19(5-4-18)7-9(21)11(15,16)17/h8-9,20-21H,1-7H2
• InChIKey: WIMBFQAYZDLXAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]propan-2-ol
• IUPAC Traditional name: 1,1,1-trifluoro-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]propan-2-ol
• Synonyms: 1,1,1-Trifluoro-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]propan-2-ol

Database IDs

• MDL Number: MFCD02082052
• PubChem SID: 162080330
• PubChem CID: 2782952

CALCULATED PROPERTIES

• Acid pKa: 10.757459
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7982253
• LogD (pH = 7.4): -0.014707965
• Log P: 0.7467714
• Molar Refractivity: 63.7288 cm^3
• Polarizability: 23.713762 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-79°C

Safety Information

• Storage Warning: Irritant