[5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentyl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C20H26F6O2 — CID 58861678

IUPAC[5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentyl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC(CCCOC(=O)C1CC2CC1C1C3CCC(C3)C21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H26F6O2/c1-18(19(21,22)23,20(24,25)26)5-2-6-28-17(27)14-9-12-8-13(14)16-11-4-3-10(7-11)15(12)16/h10-16H,2-9H2,1H3
InChIKeyLMBIMGGXPFAKQE-UHFFFAOYSA-N
MW412.41 g/mol
LogP5.76
Rot. Bonds5

About [5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentyl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

[5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentyl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 58861678) has the molecular formula C20H26F6O2 and a molecular weight of 412.41 g/mol. Its IUPAC name is [5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentyl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Name[5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentyl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID58861678
Molecular FormulaC20H26F6O2
Molecular Weight412.41 g/mol
Exact Mass412.18
IUPAC Name[5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentyl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC(CCCOC(=O)C1CC2CC1C1C3CCC(C3)C21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H26F6O2/c1-18(19(21,22)23,20(24,25)26)5-2-6-28-17(27)14-9-12-8-13(14)16-11-4-3-10(7-11)15(12)16/h10-16H,2-9H2,1H3
InChIKeyLMBIMGGXPFAKQE-UHFFFAOYSA-N
XLogP5.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.41
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentyl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of [5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentyl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 58861678) is [5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentyl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for [5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentyl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for [5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentyl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CC(CCCOC(=O)C1CC2CC1C1C3CCC(C3)C21)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentyl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is LMBIMGGXPFAKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F6O2/c1-18(19(21,22)23,20(24,25)26)5-2-6-28-17(27)14-9-12-8-13(14)16-11-4-3-10(7-11)15(12)16/h10-16H,2-9H2,1H3.
What are the key properties of [5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentyl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
[5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentyl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 412.41 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentyl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 58861678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).