3,3,7-trimethyl-4-[5,5,5-trifluoro-2,4-dimethyl-4-(trifluoromethyl)pentyl]tricyclo[4.1.0.02,4]heptane

C18H26F6 — CID 91390271

IUPAC3,3,7-trimethyl-4-[5,5,5-trifluoro-2,4-dimethyl-4-(trifluoromethyl)pentyl]tricyclo[4.1.0.02,4]heptane
SMILESCC(CC12CC3C(C)C3C1C2(C)C)CC(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H26F6/c1-9(6-15(5,17(19,20)21)18(22,23)24)7-16-8-11-10(2)12(11)13(16)14(16,3)4/h9-13H,6-8H2,1-5H3
InChIKeyIRQAYVLCUPBHRV-UHFFFAOYSA-N
MW356.39 g/mol
LogP6.46
Rot. Bonds4

About 3,3,7-trimethyl-4-[5,5,5-trifluoro-2,4-dimethyl-4-(trifluoromethyl)pentyl]tricyclo[4.1.0.02,4]heptane

3,3,7-trimethyl-4-[5,5,5-trifluoro-2,4-dimethyl-4-(trifluoromethyl)pentyl]tricyclo[4.1.0.02,4]heptane (PubChem CID 91390271) has the molecular formula C18H26F6 and a molecular weight of 356.39 g/mol. Its IUPAC name is 3,3,7-trimethyl-4-[5,5,5-trifluoro-2,4-dimethyl-4-(trifluoromethyl)pentyl]tricyclo[4.1.0.02,4]heptane.

Molecular Properties

Compound Name3,3,7-trimethyl-4-[5,5,5-trifluoro-2,4-dimethyl-4-(trifluoromethyl)pentyl]tricyclo[4.1.0.02,4]heptane
PubChem CID91390271
Molecular FormulaC18H26F6
Molecular Weight356.39 g/mol
Exact Mass356.19
IUPAC Name3,3,7-trimethyl-4-[5,5,5-trifluoro-2,4-dimethyl-4-(trifluoromethyl)pentyl]tricyclo[4.1.0.02,4]heptane
SMILESCC(CC12CC3C(C)C3C1C2(C)C)CC(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H26F6/c1-9(6-15(5,17(19,20)21)18(22,23)24)7-16-8-11-10(2)12(11)13(16)14(16,3)4/h9-13H,6-8H2,1-5H3
InChIKeyIRQAYVLCUPBHRV-UHFFFAOYSA-N
XLogP6.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.39
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3,3,7-trimethyl-4-[5,5,5-trifluoro-2,4-dimethyl-4-(trifluoromethyl)pentyl]tricyclo[4.1.0.02,4]heptane?
The IUPAC name of 3,3,7-trimethyl-4-[5,5,5-trifluoro-2,4-dimethyl-4-(trifluoromethyl)pentyl]tricyclo[4.1.0.02,4]heptane (CID 91390271) is 3,3,7-trimethyl-4-[5,5,5-trifluoro-2,4-dimethyl-4-(trifluoromethyl)pentyl]tricyclo[4.1.0.02,4]heptane.
What is the SMILES notation for 3,3,7-trimethyl-4-[5,5,5-trifluoro-2,4-dimethyl-4-(trifluoromethyl)pentyl]tricyclo[4.1.0.02,4]heptane?
The canonical SMILES for 3,3,7-trimethyl-4-[5,5,5-trifluoro-2,4-dimethyl-4-(trifluoromethyl)pentyl]tricyclo[4.1.0.02,4]heptane is CC(CC12CC3C(C)C3C1C2(C)C)CC(C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,7-trimethyl-4-[5,5,5-trifluoro-2,4-dimethyl-4-(trifluoromethyl)pentyl]tricyclo[4.1.0.02,4]heptane?
The InChIKey is IRQAYVLCUPBHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F6/c1-9(6-15(5,17(19,20)21)18(22,23)24)7-16-8-11-10(2)12(11)13(16)14(16,3)4/h9-13H,6-8H2,1-5H3.
What are the key properties of 3,3,7-trimethyl-4-[5,5,5-trifluoro-2,4-dimethyl-4-(trifluoromethyl)pentyl]tricyclo[4.1.0.02,4]heptane?
3,3,7-trimethyl-4-[5,5,5-trifluoro-2,4-dimethyl-4-(trifluoromethyl)pentyl]tricyclo[4.1.0.02,4]heptane has a molecular weight of 356.39 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7-trimethyl-4-[5,5,5-trifluoro-2,4-dimethyl-4-(trifluoromethyl)pentyl]tricyclo[4.1.0.02,4]heptane is sourced from PubChem (CID 91390271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).