4-fluoro-5,5,9,10-tetramethyl-4-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane

C24H35F7O3 — CID 59986132

IUPAC4-fluoro-5,5,9,10-tetramethyl-4-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCOCCOCOC(CC1(F)C2CC(C3C4CC(C(C)C4C)C32)C1(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H35F7O3/c1-12-13(2)15-8-14(12)18-16-9-17(19(15)18)21(25,20(16,3)4)10-22(23(26,27)28,24(29,30)31)34-11-33-7-6-32-5/h12-19H,6-11H2,1-5H3
InChIKeyLOBNTZYLMPFHLT-UHFFFAOYSA-N
MW504.53 g/mol
LogP6.42
Rot. Bonds8

About 4-fluoro-5,5,9,10-tetramethyl-4-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane

4-fluoro-5,5,9,10-tetramethyl-4-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane (PubChem CID 59986132) has the molecular formula C24H35F7O3 and a molecular weight of 504.53 g/mol. Its IUPAC name is 4-fluoro-5,5,9,10-tetramethyl-4-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane.

Molecular Properties

Compound Name4-fluoro-5,5,9,10-tetramethyl-4-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane
PubChem CID59986132
Molecular FormulaC24H35F7O3
Molecular Weight504.53 g/mol
Exact Mass504.25
IUPAC Name4-fluoro-5,5,9,10-tetramethyl-4-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCOCCOCOC(CC1(F)C2CC(C3C4CC(C(C)C4C)C32)C1(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H35F7O3/c1-12-13(2)15-8-14(12)18-16-9-17(19(15)18)21(25,20(16,3)4)10-22(23(26,27)28,24(29,30)31)34-11-33-7-6-32-5/h12-19H,6-11H2,1-5H3
InChIKeyLOBNTZYLMPFHLT-UHFFFAOYSA-N
XLogP6.42
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.53
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-fluoro-5,5,9,10-tetramethyl-4-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-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]-4,5,5-trifluoro-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane
CID 58776708
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
4,4,5,5,9,10-hexamethyltetracyclo[6.2.1.13,6.02,7]dodecane;methane
CID 160997300
4-(2-methoxy-2-methylpropyl)-4,5,5,9,10-pentamethyltetracyclo[6.2.1.13,6.02,7]dodecane
CID 59872456
4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-fluoro-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane
CID 20743955
tert-butyl [2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate;tert-butyl [2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,3-dimethyl-5-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane;5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane
CID 161403149
1,1,1,2,3-pentafluoro-2-(2-methoxyethoxymethoxy)propane
CID 141129649
4-[1-(ethoxymethoxy)-1,2,2,2-tetrafluoroethyl]-7,8-dimethyltricyclo[4.2.1.02,5]nonan-3-ol
CID 58621753
3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-[2-[3-(2-methoxyethoxymethoxy)-1-adamantyl]propyl]-2,2-dimethyl-5,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane
CID 23405472
4-tert-butyl-1-(2-methoxyethoxymethoxy)-1-methylcyclohexane
CID 13257942
2-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2-fluorobicyclo[2.2.1]heptane
CID 58205796
1-(1,1-difluoroethyl)-2-ethyl-1-fluoro-4-(2-methoxyethoxymethoxy)-4-methylcyclopentane
CID 58079136

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5,5,9,10-tetramethyl-4-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
The IUPAC name of 4-fluoro-5,5,9,10-tetramethyl-4-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane (CID 59986132) is 4-fluoro-5,5,9,10-tetramethyl-4-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane.
What is the SMILES notation for 4-fluoro-5,5,9,10-tetramethyl-4-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
The canonical SMILES for 4-fluoro-5,5,9,10-tetramethyl-4-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane is COCCOCOC(CC1(F)C2CC(C3C4CC(C(C)C4C)C32)C1(C)C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-fluoro-5,5,9,10-tetramethyl-4-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
The InChIKey is LOBNTZYLMPFHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F7O3/c1-12-13(2)15-8-14(12)18-16-9-17(19(15)18)21(25,20(16,3)4)10-22(23(26,27)28,24(29,30)31)34-11-33-7-6-32-5/h12-19H,6-11H2,1-5H3.
What are the key properties of 4-fluoro-5,5,9,10-tetramethyl-4-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
4-fluoro-5,5,9,10-tetramethyl-4-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane has a molecular weight of 504.53 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5,5,9,10-tetramethyl-4-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane is sourced from PubChem (CID 59986132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).