4-methyl-9-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane

C18H24F6 — CID 21057443

IUPAC4-methyl-9-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCC1CC2CC1C1C3CC(CC(C)(C(F)(F)F)C(F)(F)F)C(C3)C21
InChIInChI=1S/C18H24F6/c1-8-3-9-5-12(8)14-10-4-11(13(6-10)15(9)14)7-16(2,17(19,20)21)18(22,23)24/h8-15H,3-7H2,1-2H3
InChIKeyZPRLDRDJVKGIKE-UHFFFAOYSA-N
MW354.38 g/mol
LogP6.07
Rot. Bonds2

About 4-methyl-9-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane

4-methyl-9-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane (PubChem CID 21057443) has the molecular formula C18H24F6 and a molecular weight of 354.38 g/mol. Its IUPAC name is 4-methyl-9-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane.

Molecular Properties

Compound Name4-methyl-9-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane
PubChem CID21057443
Molecular FormulaC18H24F6
Molecular Weight354.38 g/mol
Exact Mass354.18
IUPAC Name4-methyl-9-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCC1CC2CC1C1C3CC(CC(C)(C(F)(F)F)C(F)(F)F)C(C3)C21
InChIInChI=1S/C18H24F6/c1-8-3-9-5-12(8)14-10-4-11(13(6-10)15(9)14)7-16(2,17(19,20)21)18(22,23)24/h8-15H,3-7H2,1-2H3
InChIKeyZPRLDRDJVKGIKE-UHFFFAOYSA-N
XLogP6.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.38
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-9-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
The IUPAC name of 4-methyl-9-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane (CID 21057443) is 4-methyl-9-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane.
What is the SMILES notation for 4-methyl-9-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
The canonical SMILES for 4-methyl-9-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane is CC1CC2CC1C1C3CC(CC(C)(C(F)(F)F)C(F)(F)F)C(C3)C21.
What is the InChIKey of 4-methyl-9-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
The InChIKey is ZPRLDRDJVKGIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F6/c1-8-3-9-5-12(8)14-10-4-11(13(6-10)15(9)14)7-16(2,17(19,20)21)18(22,23)24/h8-15H,3-7H2,1-2H3.
What are the key properties of 4-methyl-9-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
4-methyl-9-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane has a molecular weight of 354.38 g/mol, XLogP of 6.07, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-9-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane is sourced from PubChem (CID 21057443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).