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

C13H8F17N — CID 146857948

IUPAC1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]-3,5-bis(trifluoromethyl)piperidine
SMILESFC(F)(F)C(=C(N1CC(C(F)(F)F)CC(C(F)(F)F)C1)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H8F17N/c14-8(15,13(28,29)30)7(6(11(22,23)24)12(25,26)27)31-2-4(9(16,17)18)1-5(3-31)10(19,20)21/h4-5H,1-3H2
InChIKeySJZBBDAEZQKAJY-UHFFFAOYSA-N
MW501.18 g/mol
LogP6.63
Rot. Bonds2

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

1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]-3,5-bis(trifluoromethyl)piperidine (PubChem CID 146857948) has the molecular formula C13H8F17N and a molecular weight of 501.18 g/mol. Its IUPAC name is 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]-3,5-bis(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]-3,5-bis(trifluoromethyl)piperidine
PubChem CID146857948
Molecular FormulaC13H8F17N
Molecular Weight501.18 g/mol
Exact Mass501.04
IUPAC Name1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]-3,5-bis(trifluoromethyl)piperidine
SMILESFC(F)(F)C(=C(N1CC(C(F)(F)F)CC(C(F)(F)F)C1)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H8F17N/c14-8(15,13(28,29)30)7(6(11(22,23)24)12(25,26)27)31-2-4(9(16,17)18)1-5(3-31)10(19,20)21/h4-5H,1-3H2
InChIKeySJZBBDAEZQKAJY-UHFFFAOYSA-N
XLogP6.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.18
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[1,1,1,4,4,5,5,5-Octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]piperidine
CID 12686761
1-[3,3,4,4,5,5-Hexafluoro-2-(trifluoromethyl)cyclopenten-1-yl]piperidine
CID 13196957
5,5-Difluoro-1-methyl-2-propan-2-ylidenepiperidine
CID 89209701
4,4-Difluoro-1-methyl-2-propan-2-ylidenepiperidine
CID 89210066
1-(1,1,3,3,3-Pentafluoroprop-1-en-2-yl)-3,5-bis(trifluoromethyl)piperidine
CID 118673875
1-(Cyclopenten-1-yl)-3,5-bis(trifluoromethyl)piperidine
CID 146779467
1-[(E)-1,1,1,2,4,4,5,5,5-nonafluoropent-2-en-3-yl]-4-(trifluoromethyl)piperidine
CID 147089015
1-[(E)-1,1,1,2,4,4,5,5,5-nonafluoropent-2-en-3-yl]piperidine
CID 148458865
1-[1,1,1,4,4,5,5,5-Octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]-4-(trifluoromethyl)piperidine
CID 148985930
1-[(E)-1,1,1,2,4,4,5,5,5-nonafluoropent-2-en-3-yl]-3,5-bis(trifluoromethyl)piperidine
CID 152840863
1-[(E)-1,3,3,4,4,4-hexafluorobut-1-en-2-yl]-3,5-bis(trifluoromethyl)piperidine
CID 163829700
1-[1,1,1,4,4,4-Hexafluoro-3-(trifluoromethyl)but-2-en-2-yl]-3,5-bis(trifluoromethyl)piperidine
CID 166661056

Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]-3,5-bis(trifluoromethyl)piperidine?
The IUPAC name of 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]-3,5-bis(trifluoromethyl)piperidine (CID 146857948) is 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]-3,5-bis(trifluoromethyl)piperidine.
What is the SMILES notation for 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]-3,5-bis(trifluoromethyl)piperidine?
The canonical SMILES for 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]-3,5-bis(trifluoromethyl)piperidine is FC(F)(F)C(=C(N1CC(C(F)(F)F)CC(C(F)(F)F)C1)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]-3,5-bis(trifluoromethyl)piperidine?
The InChIKey is SJZBBDAEZQKAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F17N/c14-8(15,13(28,29)30)7(6(11(22,23)24)12(25,26)27)31-2-4(9(16,17)18)1-5(3-31)10(19,20)21/h4-5H,1-3H2.
What are the key properties of 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]-3,5-bis(trifluoromethyl)piperidine?
1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]-3,5-bis(trifluoromethyl)piperidine has a molecular weight of 501.18 g/mol, XLogP of 6.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]-3,5-bis(trifluoromethyl)piperidine is sourced from PubChem (CID 146857948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).