(4,4-difluoroadamantan-1-yl)methanol

• ChemBase ID: 65391
• Molecular Formular: C11H16F2O
• Molecular Mass: 202.2409464
• Monoisotopic Mass: 202.11692157
• SMILES: FC1(C2CC3(CC(CC1C3)C2)CO)F
• Canonical SMILES: OCC12CC3CC(C2)C(C(C1)C3)(F)F
• InChI: InChI=1S/C11H16F2O/c12-11(13)8-1-7-2-9(11)5-10(3-7,4-8)6-14/h7-9,14H,1-6H2
• InChIKey: FUGCZPLJOOCMNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,4-difluoroadamantan-1-yl)methanol
• IUPAC Traditional name: (4,4-difluoroadamantan-1-yl)methanol
• Synonyms: 4,4-Difluoro-1-(hydroxymethyl)adamantane

Database IDs

• CAS Number: 1283719-51-6
• MDL Number: MFCD18800684
• PubChem SID: 162031130
• PubChem CID: 66521760

CALCULATED PROPERTIES

• Acid pKa: 18.44373
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7787776
• LogD (pH = 7.4): 1.7787776
• Log P: 1.7787776
• Molar Refractivity: 48.7772 cm^3
• Polarizability: 18.925508 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%