1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-ol;2-methylpropane

C20H30F6O — CID 91518589

IUPAC1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-ol;2-methylpropane
SMILESCC(C)C.OC(CC1CC2CC1C1C3CCC(C3)C21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H20F6O.C4H10/c17-15(18,19)14(23,16(20,21)22)6-10-4-9-5-11(10)13-8-2-1-7(3-8)12(9)13;1-4(2)3/h7-13,23H,1-6H2;4H,1-3H3
InChIKeyIRVSASICDYFXKT-UHFFFAOYSA-N
MW400.45 g/mol
LogP6.21
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-ol;2-methylpropane

1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-ol;2-methylpropane (PubChem CID 91518589) has the molecular formula C20H30F6O and a molecular weight of 400.45 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-ol;2-methylpropane.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-ol;2-methylpropane
PubChem CID91518589
Molecular FormulaC20H30F6O
Molecular Weight400.45 g/mol
Exact Mass400.22
IUPAC Name1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-ol;2-methylpropane
SMILESCC(C)C.OC(CC1CC2CC1C1C3CCC(C3)C21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H20F6O.C4H10/c17-15(18,19)14(23,16(20,21)22)6-10-4-9-5-11(10)13-8-2-1-7(3-8)12(9)13;1-4(2)3/h7-13,23H,1-6H2;4H,1-3H3
InChIKeyIRVSASICDYFXKT-UHFFFAOYSA-N
XLogP6.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.45
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-fluoro-2-methylpropyl)tetracyclo[6.2.1.13,6.02,7]dodecane
CID 91325104
1,1,1,2-tetrafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfonic acid
CID 59409403
1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-ol;methane;tris(methoxy-dimethyl-phenylsilane);1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-ol;1,1,1-trifluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-ol
CID 159262786
[9-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methylprop-2-enoate
CID 89424032
[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl]methyl 2-methylpropanoate
CID 162551423
ethanol;4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethanol
CID 159961877
1,1,1,3,3,3-hexafluoro-2-[(6-iodo-5-methyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol
CID 149222725
4-(2,2-difluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecane
CID 58436095
2-(2-bicyclo[2.2.2]octanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 59709606
1,1,1,3,3,3-hexafluoro-2-[[5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol
CID 59071798
4-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane;methoxy(trimethyl)silane
CID 91153537
tert-butyl 6-methyl-5-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 23520742

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-ol;2-methylpropane?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-ol;2-methylpropane (CID 91518589) is 1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-ol;2-methylpropane.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-ol;2-methylpropane?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-ol;2-methylpropane is CC(C)C.OC(CC1CC2CC1C1C3CCC(C3)C21)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-ol;2-methylpropane?
The InChIKey is IRVSASICDYFXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F6O.C4H10/c17-15(18,19)14(23,16(20,21)22)6-10-4-9-5-11(10)13-8-2-1-7(3-8)12(9)13;1-4(2)3/h7-13,23H,1-6H2;4H,1-3H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-ol;2-methylpropane?
1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-ol;2-methylpropane has a molecular weight of 400.45 g/mol, XLogP of 6.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-ol;2-methylpropane is sourced from PubChem (CID 91518589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).