1,2,2,3,4,4,5,6,6,8,8,9,9,10,10-pentadecafluoro-7-(trifluoromethyl)adamantane; hexadecafluoroadamantane

• ChemBase ID: 98446
• Molecular Formular: C21F34
• Molecular Mass: 898.1704088
• Monoisotopic Mass: 897.94570948
• SMILES: FC1([C@@]2(F)C([C@]3(C(F)(F)F)C([C@]1(C(F)(F)[C@@](C3(F)F)(C2(F)F)F)F)(F)F)(F)F)F.FC1([C@@]2(C([C@]3(C([C@@]1(C(F)(F)[C@](C3(F)F)(C2(F)F)F)F)(F)F)F)(F)F)F)F
• Canonical SMILES: FC1(F)[C@]2(F)C(F)(F)[C@]3(C([C@@]1(F)C([C@](C2(F)F)(C3(F)F)F)(F)F)(F)F)F.FC1(F)[C@]2(F)C(F)(F)[C@]3(C([C@]1(F)C([C@@](C2(F)F)(C3(F)F)C(F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C11F18.C10F16/c12-2-5(15,16)1(11(27,28)29)6(17,18)3(13,8(2,21)22)10(25,26)4(14,7(1,19)20)9(2,23)24;11-1-5(15,16)2(12)8(21,22)3(13,6(1,17)18)10(25,26)4(14,7(1,19)20)9(2,23)24/t2*1-,2-,3-,4+
• InChIKey: REMSHFMTOFJDIT-TUXYRGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,2,3,4,4,5,6,6,8,8,9,9,10,10-pentadecafluoro-7-(trifluoromethyl)adamantane; hexadecafluoroadamantane
• IUPAC Traditional name: perfluoro-1-methyladamantane; perfluoroadamantane
• Synonyms: Perfluoroadamantane/Perfluoro(1-methyladamantane)

Database IDs

• CAS Number: 69064-33-1
• MDL Number: MFCD03411201
• PubChem SID: 162084872
• PubChem CID: 2782399

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.2197757
• LogD (pH = 7.4): 5.2197757
• Log P: 5.2197757
• Molar Refractivity: 46.5896 cm^3
• Polarizability: 19.238289 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: none°C

Safety Information

• Storage Warning: Irritant