4,5-dimethyl-9-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane;ethane

C25H44F6 — CID 91071116

IUPAC4,5-dimethyl-9-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane;ethane
SMILESCC.CC.CC.CC1C(C)C2CC1C1C3CC(CC(C)(C(F)(F)F)C(F)(F)F)C(C3)C21
InChIInChI=1S/C19H26F6.3C2H6/c1-8-9(2)13-6-12(8)15-10-4-11(14(5-10)16(13)15)7-17(3,18(20,21)22)19(23,24)25;3*1-2/h8-16H,4-7H2,1-3H3;3*1-2H3
InChIKeyADCMPXDAFXBXPB-UHFFFAOYSA-N
MW458.62 g/mol
LogP9.40
Rot. Bonds2

About 4,5-dimethyl-9-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane;ethane

4,5-dimethyl-9-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane;ethane (PubChem CID 91071116) has the molecular formula C25H44F6 and a molecular weight of 458.62 g/mol. Its IUPAC name is 4,5-dimethyl-9-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane;ethane.

Molecular Properties

Compound Name4,5-dimethyl-9-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane;ethane
PubChem CID91071116
Molecular FormulaC25H44F6
Molecular Weight458.62 g/mol
Exact Mass458.33
IUPAC Name4,5-dimethyl-9-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane;ethane
SMILESCC.CC.CC.CC1C(C)C2CC1C1C3CC(CC(C)(C(F)(F)F)C(F)(F)F)C(C3)C21
InChIInChI=1S/C19H26F6.3C2H6/c1-8-9(2)13-6-12(8)15-10-4-11(14(5-10)16(13)15)7-17(3,18(20,21)22)19(23,24)25;3*1-2/h8-16H,4-7H2,1-3H3;3*1-2H3
InChIKeyADCMPXDAFXBXPB-UHFFFAOYSA-N
XLogP9.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.62
LogP ≤ 59.40
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 4,5-dimethyl-9-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane;ethane?
The IUPAC name of 4,5-dimethyl-9-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane;ethane (CID 91071116) is 4,5-dimethyl-9-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane;ethane.
What is the SMILES notation for 4,5-dimethyl-9-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane;ethane?
The canonical SMILES for 4,5-dimethyl-9-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane;ethane is CC.CC.CC.CC1C(C)C2CC1C1C3CC(CC(C)(C(F)(F)F)C(F)(F)F)C(C3)C21.
What is the InChIKey of 4,5-dimethyl-9-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane;ethane?
The InChIKey is ADCMPXDAFXBXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F6.3C2H6/c1-8-9(2)13-6-12(8)15-10-4-11(14(5-10)16(13)15)7-17(3,18(20,21)22)19(23,24)25;3*1-2/h8-16H,4-7H2,1-3H3;3*1-2H3.
What are the key properties of 4,5-dimethyl-9-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane;ethane?
4,5-dimethyl-9-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane;ethane has a molecular weight of 458.62 g/mol, XLogP of 9.40, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-9-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane;ethane is sourced from PubChem (CID 91071116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).