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

C12H8F15N — CID 152840863

IUPAC1-[(E)-1,1,1,2,4,4,5,5,5-nonafluoropent-2-en-3-yl]-3,5-bis(trifluoromethyl)piperidine
SMILESF/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/C12H8F15N/c13-6(11(22,23)24)7(8(14,15)12(25,26)27)28-2-4(9(16,17)18)1-5(3-28)10(19,20)21/h4-5H,1-3H2/b7-6+
InChIKeySYSBTKBMKRJGAO-VOTSOKGWSA-N
MW451.17 g/mol
LogP5.99
Rot. Bonds2

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

1-[(E)-1,1,1,2,4,4,5,5,5-nonafluoropent-2-en-3-yl]-3,5-bis(trifluoromethyl)piperidine (PubChem CID 152840863) has the molecular formula C12H8F15N and a molecular weight of 451.17 g/mol. Its IUPAC name is 1-[(E)-1,1,1,2,4,4,5,5,5-nonafluoropent-2-en-3-yl]-3,5-bis(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-[(E)-1,1,1,2,4,4,5,5,5-nonafluoropent-2-en-3-yl]-3,5-bis(trifluoromethyl)piperidine
PubChem CID152840863
Molecular FormulaC12H8F15N
Molecular Weight451.17 g/mol
Exact Mass451.04
IUPAC Name1-[(E)-1,1,1,2,4,4,5,5,5-nonafluoropent-2-en-3-yl]-3,5-bis(trifluoromethyl)piperidine
SMILESF/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/C12H8F15N/c13-6(11(22,23)24)7(8(14,15)12(25,26)27)28-2-4(9(16,17)18)1-5(3-28)10(19,20)21/h4-5H,1-3H2/b7-6+
InChIKeySYSBTKBMKRJGAO-VOTSOKGWSA-N
XLogP5.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.17
LogP ≤ 55.99
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-(1,1,1,2,3,4,4-Heptafluorobut-3-en-2-yl)-3,5-bis(trifluoromethyl)piperidine
CID 129271751
3-Methyl-1-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)-5-(trifluoromethyl)piperidine
CID 146541119
1-(Cyclopenten-1-yl)-3,5-bis(trifluoromethyl)piperidine
CID 146779467
1-[1,1,1,4,4,5,5,5-Octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]-3,5-bis(trifluoromethyl)piperidine
CID 146857948
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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1,1,1,2,4,4,5,5,5-nonafluoropent-2-en-3-yl]-3,5-bis(trifluoromethyl)piperidine?
The IUPAC name of 1-[(E)-1,1,1,2,4,4,5,5,5-nonafluoropent-2-en-3-yl]-3,5-bis(trifluoromethyl)piperidine (CID 152840863) is 1-[(E)-1,1,1,2,4,4,5,5,5-nonafluoropent-2-en-3-yl]-3,5-bis(trifluoromethyl)piperidine.
What is the SMILES notation for 1-[(E)-1,1,1,2,4,4,5,5,5-nonafluoropent-2-en-3-yl]-3,5-bis(trifluoromethyl)piperidine?
The canonical SMILES for 1-[(E)-1,1,1,2,4,4,5,5,5-nonafluoropent-2-en-3-yl]-3,5-bis(trifluoromethyl)piperidine is 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-[(E)-1,1,1,2,4,4,5,5,5-nonafluoropent-2-en-3-yl]-3,5-bis(trifluoromethyl)piperidine?
The InChIKey is SYSBTKBMKRJGAO-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H8F15N/c13-6(11(22,23)24)7(8(14,15)12(25,26)27)28-2-4(9(16,17)18)1-5(3-28)10(19,20)21/h4-5H,1-3H2/b7-6+.
What are the key properties of 1-[(E)-1,1,1,2,4,4,5,5,5-nonafluoropent-2-en-3-yl]-3,5-bis(trifluoromethyl)piperidine?
1-[(E)-1,1,1,2,4,4,5,5,5-nonafluoropent-2-en-3-yl]-3,5-bis(trifluoromethyl)piperidine has a molecular weight of 451.17 g/mol, XLogP of 5.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1,1,1,2,4,4,5,5,5-nonafluoropent-2-en-3-yl]-3,5-bis(trifluoromethyl)piperidine is sourced from PubChem (CID 152840863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).