7-amino-1,1,1-trifluoroheptan-2-ol

• ChemBase ID: 280043
• Molecular Formular: C7H14F3NO
• Molecular Mass: 185.1873696
• Monoisotopic Mass: 185.10274873
• SMILES: C(C(O)CCCCCN)(F)(F)F
• Canonical SMILES: NCCCCCC(C(F)(F)F)O
• InChI: InChI=1S/C7H14F3NO/c8-7(9,10)6(12)4-2-1-3-5-11/h6,12H,1-5,11H2
• InChIKey: RLBKCAFTEJZRFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-1,1,1-trifluoroheptan-2-ol
• IUPAC Traditional name: 7-amino-1,1,1-trifluoroheptan-2-ol
• Synonyms: 7-amino-1,1,1-trifluoroheptan-2-ol

Database IDs

• MDL Number: MFCD08691383
• PubChem SID: 180665574
• PubChem CID: 16228650

CALCULATED PROPERTIES

• Acid pKa: 11.434424
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.858216
• LogD (pH = 7.4): -1.4381751
• Log P: 0.95857495
• Molar Refractivity: 40.0434 cm^3
• Polarizability: 15.188788 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.567

Product Information

• Purity: 95%