5,6-ditert-butyl-2-(trifluoromethyl)-2-[5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-2-yl]bicyclo[2.2.1]heptane

C22H31F9 — CID 138600460

IUPAC5,6-ditert-butyl-2-(trifluoromethyl)-2-[5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-2-yl]bicyclo[2.2.1]heptane
SMILESC=C(CC(C(F)(F)F)C(F)(F)F)C1(C(F)(F)F)CC2CC1C(C(C)(C)C)C2C(C)(C)C
InChIInChI=1S/C22H31F9/c1-11(8-14(20(23,24)25)21(26,27)28)19(22(29,30)31)10-12-9-13(19)16(18(5,6)7)15(12)17(2,3)4/h12-16H,1,8-10H2,2-7H3
InChIKeyKADXALPHYSDSPS-UHFFFAOYSA-N
MW466.47 g/mol
LogP8.59
Rot. Bonds3

About 5,6-ditert-butyl-2-(trifluoromethyl)-2-[5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-2-yl]bicyclo[2.2.1]heptane

5,6-ditert-butyl-2-(trifluoromethyl)-2-[5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-2-yl]bicyclo[2.2.1]heptane (PubChem CID 138600460) has the molecular formula C22H31F9 and a molecular weight of 466.47 g/mol. Its IUPAC name is 5,6-ditert-butyl-2-(trifluoromethyl)-2-[5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-2-yl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5,6-ditert-butyl-2-(trifluoromethyl)-2-[5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-2-yl]bicyclo[2.2.1]heptane
PubChem CID138600460
Molecular FormulaC22H31F9
Molecular Weight466.47 g/mol
Exact Mass466.23
IUPAC Name5,6-ditert-butyl-2-(trifluoromethyl)-2-[5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-2-yl]bicyclo[2.2.1]heptane
SMILESC=C(CC(C(F)(F)F)C(F)(F)F)C1(C(F)(F)F)CC2CC1C(C(C)(C)C)C2C(C)(C)C
InChIInChI=1S/C22H31F9/c1-11(8-14(20(23,24)25)21(26,27)28)19(22(29,30)31)10-12-9-13(19)16(18(5,6)7)15(12)17(2,3)4/h12-16H,1,8-10H2,2-7H3
InChIKeyKADXALPHYSDSPS-UHFFFAOYSA-N
XLogP8.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.47
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-2-(trifluoromethyl)-2-[5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-2-yl]bicyclo[2.2.1]heptane?
The IUPAC name of 5,6-ditert-butyl-2-(trifluoromethyl)-2-[5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-2-yl]bicyclo[2.2.1]heptane (CID 138600460) is 5,6-ditert-butyl-2-(trifluoromethyl)-2-[5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-2-yl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 5,6-ditert-butyl-2-(trifluoromethyl)-2-[5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-2-yl]bicyclo[2.2.1]heptane?
The canonical SMILES for 5,6-ditert-butyl-2-(trifluoromethyl)-2-[5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-2-yl]bicyclo[2.2.1]heptane is C=C(CC(C(F)(F)F)C(F)(F)F)C1(C(F)(F)F)CC2CC1C(C(C)(C)C)C2C(C)(C)C.
What is the InChIKey of 5,6-ditert-butyl-2-(trifluoromethyl)-2-[5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-2-yl]bicyclo[2.2.1]heptane?
The InChIKey is KADXALPHYSDSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F9/c1-11(8-14(20(23,24)25)21(26,27)28)19(22(29,30)31)10-12-9-13(19)16(18(5,6)7)15(12)17(2,3)4/h12-16H,1,8-10H2,2-7H3.
What are the key properties of 5,6-ditert-butyl-2-(trifluoromethyl)-2-[5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-2-yl]bicyclo[2.2.1]heptane?
5,6-ditert-butyl-2-(trifluoromethyl)-2-[5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-2-yl]bicyclo[2.2.1]heptane has a molecular weight of 466.47 g/mol, XLogP of 8.59, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-2-(trifluoromethyl)-2-[5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-2-yl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 138600460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).