1-(1,1,1,2,3,4,4-heptafluorobut-3-en-2-yl)-3,5-bis(trifluoromethyl)piperidine

C11H8F13N — CID 129271751

IUPAC1-(1,1,1,2,3,4,4-heptafluorobut-3-en-2-yl)-3,5-bis(trifluoromethyl)piperidine
SMILESFC(F)=C(F)C(F)(N1CC(C(F)(F)F)CC(C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C11H8F13N/c12-6(7(13)14)8(15,11(22,23)24)25-2-4(9(16,17)18)1-5(3-25)10(19,20)21/h4-5H,1-3H2
InChIKeyBTUHUAKFEOZOIM-UHFFFAOYSA-N
MW401.17 g/mol
LogP5.35
Rot. Bonds2

About 1-(1,1,1,2,3,4,4-heptafluorobut-3-en-2-yl)-3,5-bis(trifluoromethyl)piperidine

1-(1,1,1,2,3,4,4-heptafluorobut-3-en-2-yl)-3,5-bis(trifluoromethyl)piperidine (PubChem CID 129271751) has the molecular formula C11H8F13N and a molecular weight of 401.17 g/mol. Its IUPAC name is 1-(1,1,1,2,3,4,4-heptafluorobut-3-en-2-yl)-3,5-bis(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-(1,1,1,2,3,4,4-heptafluorobut-3-en-2-yl)-3,5-bis(trifluoromethyl)piperidine
PubChem CID129271751
Molecular FormulaC11H8F13N
Molecular Weight401.17 g/mol
Exact Mass401.04
IUPAC Name1-(1,1,1,2,3,4,4-heptafluorobut-3-en-2-yl)-3,5-bis(trifluoromethyl)piperidine
SMILESFC(F)=C(F)C(F)(N1CC(C(F)(F)F)CC(C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C11H8F13N/c12-6(7(13)14)8(15,11(22,23)24)25-2-4(9(16,17)18)1-5(3-25)10(19,20)21/h4-5H,1-3H2
InChIKeyBTUHUAKFEOZOIM-UHFFFAOYSA-N
XLogP5.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.17
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1,2,3,4,4-heptafluorobut-3-en-2-yl)-3,5-bis(trifluoromethyl)piperidine?
The IUPAC name of 1-(1,1,1,2,3,4,4-heptafluorobut-3-en-2-yl)-3,5-bis(trifluoromethyl)piperidine (CID 129271751) is 1-(1,1,1,2,3,4,4-heptafluorobut-3-en-2-yl)-3,5-bis(trifluoromethyl)piperidine.
What is the SMILES notation for 1-(1,1,1,2,3,4,4-heptafluorobut-3-en-2-yl)-3,5-bis(trifluoromethyl)piperidine?
The canonical SMILES for 1-(1,1,1,2,3,4,4-heptafluorobut-3-en-2-yl)-3,5-bis(trifluoromethyl)piperidine is FC(F)=C(F)C(F)(N1CC(C(F)(F)F)CC(C(F)(F)F)C1)C(F)(F)F.
What is the InChIKey of 1-(1,1,1,2,3,4,4-heptafluorobut-3-en-2-yl)-3,5-bis(trifluoromethyl)piperidine?
The InChIKey is BTUHUAKFEOZOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F13N/c12-6(7(13)14)8(15,11(22,23)24)25-2-4(9(16,17)18)1-5(3-25)10(19,20)21/h4-5H,1-3H2.
What are the key properties of 1-(1,1,1,2,3,4,4-heptafluorobut-3-en-2-yl)-3,5-bis(trifluoromethyl)piperidine?
1-(1,1,1,2,3,4,4-heptafluorobut-3-en-2-yl)-3,5-bis(trifluoromethyl)piperidine has a molecular weight of 401.17 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1,2,3,4,4-heptafluorobut-3-en-2-yl)-3,5-bis(trifluoromethyl)piperidine is sourced from PubChem (CID 129271751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).