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Perfluoroperhydro-2-benzyltetralin

CAT: 0024-sc-286641ASize: 100 gDry Ice: NoHazardous: No
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CAT#:0024-sc-286641ASize:100 g
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CAS Number
116265-66-8

Chemical Information

Perfluoroperhydrobenzyl tetralin
CAS Number116265-66-8
PubChem CID14474513
IUPAC Name2-[difluoro-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methyl]-1,1,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluoronaphthalene
Molecular FormulaC17F30
Molecular Weight774.13
XLogP9.2
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count30
Rotatable Bond Count2
Heavy Atom Count47
Formal Charge0
Complexity1320
SMILES
C12(C(C(C(C(C1(F)F)(C(C3(C(C(C(C(C3(F)F)(F)F)(F)F)(F)F)(F)F)F)(F)F)F)(F)F)(F)F)(C(C(C(C2(F)F)(F)F)(F)F)(F)F)F)F
InChI
InChI=1S/C17F30/c18-1-2(19,9(30,31)14(40,41)13(38,39)8(1,28)29)7(26,27)10(32,33)3(20,5(1,22)23)6(24,25)4(21)11(34,35)15(42,43)17(46,47)16(44,45)12(4,36)37
InChIKey
DFGLLDMCDAKADU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Perfluoroperhydrobenzyl tetralin
CAS: 116265-66-8
CID: 14474513
Formula: C17F30
MW: 774.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight774.13
XLogP39.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count30
Rotatable Bond Count2
Exact Mass773.9520949
Monoisotopic Mass773.9520949
Topological Polar Surface Area0 Ų
Heavy Atom Count47
Formal Charge0
Complexity1320
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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