bis(3-methyl-3-(trifluoromethyl)pentane);2-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]heptane;4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane

C45H68F18O5 — CID 91611712

IUPACbis(3-methyl-3-(trifluoromethyl)pentane);2-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]heptane;4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCCC(C)(CC)C(F)(F)F.CCC(C)(CC)C(F)(F)F.COCOC(CC1CC2CC1C1C3CCC(C3)C21)(C(F)(F)F)C(F)(F)F.COCOC(COC1CC2CCC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H24F6O2.C13H18F6O3.2C7H13F3/c1-25-8-26-16(17(19,20)21,18(22,23)24)7-12-5-11-6-13(12)15-10-3-2-9(4-10)14(11)15;1-20-7-22-11(12(14,15)16,13(17,18)19)6-21-10-5-8-2-3-9(10)4-8;2*1-4-6(3,5-2)7(8,9)10/h9-15H,2-8H2,1H3;8-10H,2-7H2,1H3;2*4-5H2,1-3H3
InChIKeyYXXOWHQIRVGKJU-UHFFFAOYSA-N
MW1031.00 g/mol
LogP15.60
Rot. Bonds15

About bis(3-methyl-3-(trifluoromethyl)pentane);2-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]heptane;4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane

bis(3-methyl-3-(trifluoromethyl)pentane);2-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]heptane;4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane (PubChem CID 91611712) has the molecular formula C45H68F18O5 and a molecular weight of 1031.00 g/mol. Its IUPAC name is bis(3-methyl-3-(trifluoromethyl)pentane);2-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]heptane;4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane.

Molecular Properties

Compound Namebis(3-methyl-3-(trifluoromethyl)pentane);2-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]heptane;4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane
PubChem CID91611712
Molecular FormulaC45H68F18O5
Molecular Weight1031.00 g/mol
Exact Mass1030.48
IUPAC Namebis(3-methyl-3-(trifluoromethyl)pentane);2-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]heptane;4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCCC(C)(CC)C(F)(F)F.CCC(C)(CC)C(F)(F)F.COCOC(CC1CC2CC1C1C3CCC(C3)C21)(C(F)(F)F)C(F)(F)F.COCOC(COC1CC2CCC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H24F6O2.C13H18F6O3.2C7H13F3/c1-25-8-26-16(17(19,20)21,18(22,23)24)7-12-5-11-6-13(12)15-10-3-2-9(4-10)14(11)15;1-20-7-22-11(12(14,15)16,13(17,18)19)6-21-10-5-8-2-3-9(10)4-8;2*1-4-6(3,5-2)7(8,9)10/h9-15H,2-8H2,1H3;8-10H,2-7H2,1H3;2*4-5H2,1-3H3
InChIKeyYXXOWHQIRVGKJU-UHFFFAOYSA-N
XLogP15.60
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.00
LogP ≤ 515.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze bis(3-methyl-3-(trifluoromethyl)pentane);2-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]heptane;4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane with MolForge

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Related Compounds

4-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane;methoxy(trimethyl)silane
CID 91153537
4-(2-fluoro-2-methylpropyl)tetracyclo[6.2.1.13,6.02,7]dodecane
CID 91325104
4-(2-fluoro-2-methylbutoxy)tetracyclo[6.2.1.13,6.02,7]dodecane
CID 91014732
4,5-dimethyl-9-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane
CID 20743946
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
2-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]bicyclo[2.2.1]heptane;1,1,1-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)butane;3-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tricyclo[4.2.1.02,5]nonane
CID 91328930
1-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxy]adamantane;1-[[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxy]adamantane;methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 91598857
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
1,1,1,2-tetrafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfonic acid
CID 59409403
ethanol;4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethanol
CID 159961877
2-(2-methoxyethoxy)bicyclo[2.2.1]heptane
CID 12652893
4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-dimethylbutanoate
CID 118041802

Frequently Asked Questions

What is the IUPAC name of bis(3-methyl-3-(trifluoromethyl)pentane);2-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]heptane;4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
The IUPAC name of bis(3-methyl-3-(trifluoromethyl)pentane);2-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]heptane;4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane (CID 91611712) is bis(3-methyl-3-(trifluoromethyl)pentane);2-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]heptane;4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane.
What is the SMILES notation for bis(3-methyl-3-(trifluoromethyl)pentane);2-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]heptane;4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
The canonical SMILES for bis(3-methyl-3-(trifluoromethyl)pentane);2-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]heptane;4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane is CCC(C)(CC)C(F)(F)F.CCC(C)(CC)C(F)(F)F.COCOC(CC1CC2CC1C1C3CCC(C3)C21)(C(F)(F)F)C(F)(F)F.COCOC(COC1CC2CCC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(3-methyl-3-(trifluoromethyl)pentane);2-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]heptane;4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
The InChIKey is YXXOWHQIRVGKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F6O2.C13H18F6O3.2C7H13F3/c1-25-8-26-16(17(19,20)21,18(22,23)24)7-12-5-11-6-13(12)15-10-3-2-9(4-10)14(11)15;1-20-7-22-11(12(14,15)16,13(17,18)19)6-21-10-5-8-2-3-9(10)4-8;2*1-4-6(3,5-2)7(8,9)10/h9-15H,2-8H2,1H3;8-10H,2-7H2,1H3;2*4-5H2,1-3H3.
What are the key properties of bis(3-methyl-3-(trifluoromethyl)pentane);2-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]heptane;4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
bis(3-methyl-3-(trifluoromethyl)pentane);2-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]heptane;4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane has a molecular weight of 1031.00 g/mol, XLogP of 15.60, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methyl-3-(trifluoromethyl)pentane);2-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]heptane;4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane is sourced from PubChem (CID 91611712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).