methyl 4,4-difluoroadamantane-1-carboxylate

• ChemBase ID: 64027
• Molecular Formular: C12H16F2O2
• Molecular Mass: 230.2510464
• Monoisotopic Mass: 230.11183619
• SMILES: C1C2CC3(CC(CC1C3)C2(F)F)C(=O)OC
• Canonical SMILES: COC(=O)C12CC3CC(C2)C(C(C1)C3)(F)F
• InChI: InChI=1S/C12H16F2O2/c1-16-10(15)11-4-7-2-8(5-11)12(13,14)9(3-7)6-11/h7-9H,2-6H2,1H3
• InChIKey: IRSQDTPPCWEWKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,4-difluoroadamantane-1-carboxylate
• IUPAC Traditional name: methyl 4,4-difluoroadamantane-1-carboxylate
• Synonyms: 4,4-Difluoroadamantane-1-carboxylic acid methyl ester

Database IDs

• CAS Number: 1313739-04-6
• MDL Number: MFCD18800658
• PubChem SID: 162029766
• PubChem CID: 66521684

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3971355
• LogD (pH = 7.4): 2.3971355
• Log P: 2.3971355
• Molar Refractivity: 53.4888 cm^3
• Polarizability: 20.96841 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%