3-(azepan-1-yl)-1,1,1-trifluoropropan-2-ol

• ChemBase ID: 41889
• Molecular Formular: C9H16F3NO
• Molecular Mass: 211.2246496
• Monoisotopic Mass: 211.1183988
• SMILES: C(CN1CCCCCC1)(O)C(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)CN1CCCCCC1
• InChI: InChI=1S/C9H16F3NO/c10-9(11,12)8(14)7-13-5-3-1-2-4-6-13/h8,14H,1-7H2
• InChIKey: KBCJDNINKHXTSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepan-1-yl)-1,1,1-trifluoropropan-2-ol
• IUPAC Traditional name: 3-(azepan-1-yl)-1,1,1-trifluoropropan-2-ol
• Synonyms: 3-(1-Azepanyl)-1,1,1-trifluoro-2-propanol

Database IDs

• MDL Number: MFCD02083040
• PubChem SID: 162046652
• PubChem CID: 3546132

CALCULATED PROPERTIES

• Acid pKa: 11.077597
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0354571
• LogD (pH = 7.4): 0.71952015
• Log P: 1.8098656
• Molar Refractivity: 48.1437 cm^3
• Polarizability: 18.0909 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: LMS °C; LMS°

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%