CAS 69064-33-1|perfluoro-1-methyladamantane; perfluoroadamantane|Perfluoroadamantane/Perfluoro(1-methyladamantane)|1,2,2,3,4,4,5,6,6,8,8,9,9,10,10-pentadecafluoro-7-(trifluoromethyl)adamantane; hexa...

General Information

Structure

Molecular Formula

C₂₁F₃₄

Molecular Mass

898.1704088

Exact Mass

897.94570948

Charge

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

Canonic 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

Isomeric 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

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

5.2197757

LogD (pH = 7.4)

5.2197757

Log P

5.2197757

Molar Refractivity

46.5896