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

C11H9F12N — CID 163829700

IUPAC1-[(E)-1,3,3,4,4,4-hexafluorobut-1-en-2-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
InChIInChI=1S/C11H9F12N/c12-2-7(8(13,14)11(21,22)23)24-3-5(9(15,16)17)1-6(4-24)10(18,19)20/h2,5-6H,1,3-4H2/b7-2+
InChIKeyOCPVFLBFTPXKQX-FARCUNLSSA-N
MW383.18 g/mol
LogP5.06
Rot. Bonds2

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

1-[(E)-1,3,3,4,4,4-hexafluorobut-1-en-2-yl]-3,5-bis(trifluoromethyl)piperidine (PubChem CID 163829700) has the molecular formula C11H9F12N and a molecular weight of 383.18 g/mol. Its IUPAC name is 1-[(E)-1,3,3,4,4,4-hexafluorobut-1-en-2-yl]-3,5-bis(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-[(E)-1,3,3,4,4,4-hexafluorobut-1-en-2-yl]-3,5-bis(trifluoromethyl)piperidine
PubChem CID163829700
Molecular FormulaC11H9F12N
Molecular Weight383.18 g/mol
Exact Mass383.05
IUPAC Name1-[(E)-1,3,3,4,4,4-hexafluorobut-1-en-2-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
InChIInChI=1S/C11H9F12N/c12-2-7(8(13,14)11(21,22)23)24-3-5(9(15,16)17)1-6(4-24)10(18,19)20/h2,5-6H,1,3-4H2/b7-2+
InChIKeyOCPVFLBFTPXKQX-FARCUNLSSA-N
XLogP5.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.18
LogP ≤ 55.06
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-(1,1,3,3,3-Pentafluoroprop-1-en-2-yl)-3,5-bis(trifluoromethyl)piperidine
CID 118673875
1-(1,1,3,3,3-Pentafluoroprop-1-en-2-yl)-4-(trifluoromethyl)piperidine
CID 118673880
1-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]-3,5-bis(trifluoromethyl)piperidine
CID 118673891
1-[1,2-Difluoro-2-(trifluoromethyl)but-3-enyl]-3,5-bis(trifluoromethyl)piperidine
CID 124118185
1-(1,2,2-Trifluorobut-3-enyl)-3,5-bis(trifluoromethyl)piperidine
CID 124118196
4-Methyl-1-(3,3,3-trifluoroprop-1-en-2-yl)piperidine
CID 126663367
1-(1,1,1,2,3-Pentafluorobut-3-en-2-yl)-3,5-bis(trifluoromethyl)piperidine
CID 129207490
1-(1,1,1,2,3-Pentafluorobut-3-en-2-yl)-4-(trifluoromethyl)piperidine
CID 129207499
1-(1,1,1,3-Tetrafluorobut-3-en-2-yl)-3,5-bis(trifluoromethyl)piperidine
CID 129207966
1-(1,1,1,2,3,4,4-Heptafluorobut-3-en-2-yl)-3,5-bis(trifluoromethyl)piperidine
CID 129271751
1-[(Z)-1,3,3,3-tetrafluoroprop-1-en-2-yl]piperidine
CID 130418350
1-[(E)-1,2-difluoroethenyl]-3,5-bis(trifluoromethyl)piperidine
CID 130418355

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1,3,3,4,4,4-hexafluorobut-1-en-2-yl]-3,5-bis(trifluoromethyl)piperidine?
The IUPAC name of 1-[(E)-1,3,3,4,4,4-hexafluorobut-1-en-2-yl]-3,5-bis(trifluoromethyl)piperidine (CID 163829700) is 1-[(E)-1,3,3,4,4,4-hexafluorobut-1-en-2-yl]-3,5-bis(trifluoromethyl)piperidine.
What is the SMILES notation for 1-[(E)-1,3,3,4,4,4-hexafluorobut-1-en-2-yl]-3,5-bis(trifluoromethyl)piperidine?
The canonical SMILES for 1-[(E)-1,3,3,4,4,4-hexafluorobut-1-en-2-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.
What is the InChIKey of 1-[(E)-1,3,3,4,4,4-hexafluorobut-1-en-2-yl]-3,5-bis(trifluoromethyl)piperidine?
The InChIKey is OCPVFLBFTPXKQX-FARCUNLSSA-N. The full InChI is InChI=1S/C11H9F12N/c12-2-7(8(13,14)11(21,22)23)24-3-5(9(15,16)17)1-6(4-24)10(18,19)20/h2,5-6H,1,3-4H2/b7-2+.
What are the key properties of 1-[(E)-1,3,3,4,4,4-hexafluorobut-1-en-2-yl]-3,5-bis(trifluoromethyl)piperidine?
1-[(E)-1,3,3,4,4,4-hexafluorobut-1-en-2-yl]-3,5-bis(trifluoromethyl)piperidine has a molecular weight of 383.18 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1,3,3,4,4,4-hexafluorobut-1-en-2-yl]-3,5-bis(trifluoromethyl)piperidine is sourced from PubChem (CID 163829700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).