1-[1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-en-2-yl]-3,5-bis(trifluoromethyl)piperidine

C12H8F15N — CID 166661056

IUPAC1-[1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-en-2-yl]-3,5-bis(trifluoromethyl)piperidine
SMILESFC(F)(F)C(=C(C(F)(F)F)C(F)(F)F)N1CC(C(F)(F)F)CC(C(F)(F)F)C1
InChIInChI=1S/C12H8F15N/c13-8(14,15)4-1-5(9(16,17)18)3-28(2-4)7(12(25,26)27)6(10(19,20)21)11(22,23)24/h4-5H,1-3H2
InChIKeyNXQUNJFDKFAWPA-UHFFFAOYSA-N
MW451.17 g/mol
LogP5.99
Rot. Bonds1

About 1-[1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-en-2-yl]-3,5-bis(trifluoromethyl)piperidine

1-[1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-en-2-yl]-3,5-bis(trifluoromethyl)piperidine (PubChem CID 166661056) has the molecular formula C12H8F15N and a molecular weight of 451.17 g/mol. Its IUPAC name is 1-[1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-en-2-yl]-3,5-bis(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-[1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-en-2-yl]-3,5-bis(trifluoromethyl)piperidine
PubChem CID166661056
Molecular FormulaC12H8F15N
Molecular Weight451.17 g/mol
Exact Mass451.04
IUPAC Name1-[1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-en-2-yl]-3,5-bis(trifluoromethyl)piperidine
SMILESFC(F)(F)C(=C(C(F)(F)F)C(F)(F)F)N1CC(C(F)(F)F)CC(C(F)(F)F)C1
InChIInChI=1S/C12H8F15N/c13-8(14,15)4-1-5(9(16,17)18)3-28(2-4)7(12(25,26)27)6(10(19,20)21)11(22,23)24/h4-5H,1-3H2
InChIKeyNXQUNJFDKFAWPA-UHFFFAOYSA-N
XLogP5.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.17
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-en-2-yl]-3,5-bis(trifluoromethyl)piperidine?
The IUPAC name of 1-[1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-en-2-yl]-3,5-bis(trifluoromethyl)piperidine (CID 166661056) is 1-[1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-en-2-yl]-3,5-bis(trifluoromethyl)piperidine.
What is the SMILES notation for 1-[1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-en-2-yl]-3,5-bis(trifluoromethyl)piperidine?
The canonical SMILES for 1-[1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-en-2-yl]-3,5-bis(trifluoromethyl)piperidine is FC(F)(F)C(=C(C(F)(F)F)C(F)(F)F)N1CC(C(F)(F)F)CC(C(F)(F)F)C1.
What is the InChIKey of 1-[1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-en-2-yl]-3,5-bis(trifluoromethyl)piperidine?
The InChIKey is NXQUNJFDKFAWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F15N/c13-8(14,15)4-1-5(9(16,17)18)3-28(2-4)7(12(25,26)27)6(10(19,20)21)11(22,23)24/h4-5H,1-3H2.
What are the key properties of 1-[1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-en-2-yl]-3,5-bis(trifluoromethyl)piperidine?
1-[1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-en-2-yl]-3,5-bis(trifluoromethyl)piperidine has a molecular weight of 451.17 g/mol, XLogP of 5.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-en-2-yl]-3,5-bis(trifluoromethyl)piperidine is sourced from PubChem (CID 166661056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).