methyl 3-fluoroadamantane-1-carboxylate

• ChemBase ID: 237000
• Molecular Formular: C12H17FO2
• Molecular Mass: 212.2605832
• Monoisotopic Mass: 212.121258
• SMILES: C12(C(=O)OC)CC3(CC(C2)CC(C1)C3)F
• Canonical SMILES: COC(=O)C12CC3CC(C1)CC(C2)(C3)F
• InChI: InChI=1S/C12H17FO2/c1-15-10(14)11-3-8-2-9(4-11)6-12(13,5-8)7-11/h8-9H,2-7H2,1H3
• InChIKey: NDUXXEMJCBWDIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-fluoroadamantane-1-carboxylate
• IUPAC Traditional name: methyl 3-fluoroadamantane-1-carboxylate
• Synonyms: methyl 3-fluoroadamantane-1-carboxylate

Database IDs

• PubChem SID: 164292910
• PubChem CID: 10262600

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1015549
• LogD (pH = 7.4): 2.1015549
• Log P: 2.1015549
• Molar Refractivity: 53.1474 cm^3
• Polarizability: 21.151882 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.384

Product Information

• Purity: 95%