5,6-dimethyl-2-(trifluoromethyl)-2-[3,3,3-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane

C25H37F9O2 — CID 58761459

IUPAC5,6-dimethyl-2-(trifluoromethyl)-2-[3,3,3-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
SMILESCC1CCC(C(C)C)C(OCOC(CC2(C(F)(F)F)CC3CC2C(C)C3C)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C25H37F9O2/c1-13(2)18-7-6-14(3)8-20(18)35-12-36-22(24(29,30)31,25(32,33)34)11-21(23(26,27)28)10-17-9-19(21)16(5)15(17)4/h13-20H,6-12H2,1-5H3
InChIKeyMFWFGIKJXPDZQQ-UHFFFAOYSA-N
MW540.55 g/mol
LogP8.55
Rot. Bonds7

About 5,6-dimethyl-2-(trifluoromethyl)-2-[3,3,3-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane

5,6-dimethyl-2-(trifluoromethyl)-2-[3,3,3-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane (PubChem CID 58761459) has the molecular formula C25H37F9O2 and a molecular weight of 540.55 g/mol. Its IUPAC name is 5,6-dimethyl-2-(trifluoromethyl)-2-[3,3,3-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5,6-dimethyl-2-(trifluoromethyl)-2-[3,3,3-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
PubChem CID58761459
Molecular FormulaC25H37F9O2
Molecular Weight540.55 g/mol
Exact Mass540.26
IUPAC Name5,6-dimethyl-2-(trifluoromethyl)-2-[3,3,3-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
SMILESCC1CCC(C(C)C)C(OCOC(CC2(C(F)(F)F)CC3CC2C(C)C3C)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C25H37F9O2/c1-13(2)18-7-6-14(3)8-20(18)35-12-36-22(24(29,30)31,25(32,33)34)11-21(23(26,27)28)10-17-9-19(21)16(5)15(17)4/h13-20H,6-12H2,1-5H3
InChIKeyMFWFGIKJXPDZQQ-UHFFFAOYSA-N
XLogP8.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.55
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,6-dimethyl-2-(trifluoromethyl)-2-[3,3,3-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane with MolForge

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Related Compounds

4-methyl-1-propan-2-yl-2-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxymethoxy]cyclohexane
CID 58761463
8,9-dimethyl-4-[1,1,1-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]tricyclo[5.2.1.02,6]decan-3-ol
CID 59856435
(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2,2-dimethylbutanoate
CID 58937638
(1S,2R,4R)-2-ethoxy-4-methyl-1-propan-2-ylcyclohexane
CID 11086237
fluoro-dimethyl-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]silane
CID 10988606
(1S,2R,4R)-2-(chloromethoxy)-4-methyl-1-propan-2-ylcyclohexane
CID 2724987
4-methyl-1-propan-2-yl-2-propoxycyclohexane
CID 54499043
2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl chloride
CID 12543931
[1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]cyclohexyl]propan-2-yl] 2-methylbutanoate
CID 58820944
(1S,2R,4R)-2-(2-bromoethoxy)-4-methyl-1-propan-2-ylcyclohexane
CID 22883721
2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanethiol
CID 131866620
2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanol
CID 11651336

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-(trifluoromethyl)-2-[3,3,3-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
The IUPAC name of 5,6-dimethyl-2-(trifluoromethyl)-2-[3,3,3-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane (CID 58761459) is 5,6-dimethyl-2-(trifluoromethyl)-2-[3,3,3-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 5,6-dimethyl-2-(trifluoromethyl)-2-[3,3,3-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 5,6-dimethyl-2-(trifluoromethyl)-2-[3,3,3-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane is CC1CCC(C(C)C)C(OCOC(CC2(C(F)(F)F)CC3CC2C(C)C3C)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of 5,6-dimethyl-2-(trifluoromethyl)-2-[3,3,3-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
The InChIKey is MFWFGIKJXPDZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F9O2/c1-13(2)18-7-6-14(3)8-20(18)35-12-36-22(24(29,30)31,25(32,33)34)11-21(23(26,27)28)10-17-9-19(21)16(5)15(17)4/h13-20H,6-12H2,1-5H3.
What are the key properties of 5,6-dimethyl-2-(trifluoromethyl)-2-[3,3,3-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
5,6-dimethyl-2-(trifluoromethyl)-2-[3,3,3-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane has a molecular weight of 540.55 g/mol, XLogP of 8.55, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-(trifluoromethyl)-2-[3,3,3-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 58761459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).