4,4,5-trifluoro-5-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane

C28H39F9O2 — CID 20743953

IUPAC4,4,5-trifluoro-5-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCC1CCC(C(C)C)C(OCOC(C(F)(F)F)(C(F)(F)F)C2(F)C3CC(C4C5CC(C(C)C5C)C43)C2(F)F)C1
InChIInChI=1S/C28H39F9O2/c1-12(2)16-7-6-13(3)8-21(16)38-11-39-26(27(32,33)34,28(35,36)37)24(29)19-10-20(25(24,30)31)23-18-9-17(22(19)23)14(4)15(18)5/h12-23H,6-11H2,1-5H3
InChIKeySQQXZVJUBNXKIH-UHFFFAOYSA-N
MW578.60 g/mol
LogP8.45
Rot. Bonds6

About 4,4,5-trifluoro-5-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane

4,4,5-trifluoro-5-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane (PubChem CID 20743953) has the molecular formula C28H39F9O2 and a molecular weight of 578.60 g/mol. Its IUPAC name is 4,4,5-trifluoro-5-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane.

Molecular Properties

Compound Name4,4,5-trifluoro-5-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane
PubChem CID20743953
Molecular FormulaC28H39F9O2
Molecular Weight578.60 g/mol
Exact Mass578.28
IUPAC Name4,4,5-trifluoro-5-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCC1CCC(C(C)C)C(OCOC(C(F)(F)F)(C(F)(F)F)C2(F)C3CC(C4C5CC(C(C)C5C)C43)C2(F)F)C1
InChIInChI=1S/C28H39F9O2/c1-12(2)16-7-6-13(3)8-21(16)38-11-39-26(27(32,33)34,28(35,36)37)24(29)19-10-20(25(24,30)31)23-18-9-17(22(19)23)14(4)15(18)5/h12-23H,6-11H2,1-5H3
InChIKeySQQXZVJUBNXKIH-UHFFFAOYSA-N
XLogP8.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.60
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,4,5-trifluoro-5-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,5-trifluoro-5-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane?
The IUPAC name of 4,4,5-trifluoro-5-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane (CID 20743953) is 4,4,5-trifluoro-5-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane.
What is the SMILES notation for 4,4,5-trifluoro-5-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane?
The canonical SMILES for 4,4,5-trifluoro-5-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane is CC1CCC(C(C)C)C(OCOC(C(F)(F)F)(C(F)(F)F)C2(F)C3CC(C4C5CC(C(C)C5C)C43)C2(F)F)C1.
What is the InChIKey of 4,4,5-trifluoro-5-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane?
The InChIKey is SQQXZVJUBNXKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F9O2/c1-12(2)16-7-6-13(3)8-21(16)38-11-39-26(27(32,33)34,28(35,36)37)24(29)19-10-20(25(24,30)31)23-18-9-17(22(19)23)14(4)15(18)5/h12-23H,6-11H2,1-5H3.
What are the key properties of 4,4,5-trifluoro-5-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane?
4,4,5-trifluoro-5-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane has a molecular weight of 578.60 g/mol, XLogP of 8.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5-trifluoro-5-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane is sourced from PubChem (CID 20743953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).