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

C11H12F9N — CID 129207969

IUPAC1-(1,1,1-trifluorobut-3-en-2-yl)-3,5-bis(trifluoromethyl)piperidine
SMILESC=CC(N1CC(C(F)(F)F)CC(C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C11H12F9N/c1-2-8(11(18,19)20)21-4-6(9(12,13)14)3-7(5-21)10(15,16)17/h2,6-8H,1,3-5H2
InChIKeyKQPOHQCOJXTVFC-UHFFFAOYSA-N
MW329.21 g/mol
LogP4.17
Rot. Bonds2

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

1-(1,1,1-trifluorobut-3-en-2-yl)-3,5-bis(trifluoromethyl)piperidine (PubChem CID 129207969) has the molecular formula C11H12F9N and a molecular weight of 329.21 g/mol. Its IUPAC name is 1-(1,1,1-trifluorobut-3-en-2-yl)-3,5-bis(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-(1,1,1-trifluorobut-3-en-2-yl)-3,5-bis(trifluoromethyl)piperidine
PubChem CID129207969
Molecular FormulaC11H12F9N
Molecular Weight329.21 g/mol
Exact Mass329.08
IUPAC Name1-(1,1,1-trifluorobut-3-en-2-yl)-3,5-bis(trifluoromethyl)piperidine
SMILESC=CC(N1CC(C(F)(F)F)CC(C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C11H12F9N/c1-2-8(11(18,19)20)21-4-6(9(12,13)14)3-7(5-21)10(15,16)17/h2,6-8H,1,3-5H2
InChIKeyKQPOHQCOJXTVFC-UHFFFAOYSA-N
XLogP4.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1-trifluorobut-3-en-2-yl)-3,5-bis(trifluoromethyl)piperidine?
The IUPAC name of 1-(1,1,1-trifluorobut-3-en-2-yl)-3,5-bis(trifluoromethyl)piperidine (CID 129207969) is 1-(1,1,1-trifluorobut-3-en-2-yl)-3,5-bis(trifluoromethyl)piperidine.
What is the SMILES notation for 1-(1,1,1-trifluorobut-3-en-2-yl)-3,5-bis(trifluoromethyl)piperidine?
The canonical SMILES for 1-(1,1,1-trifluorobut-3-en-2-yl)-3,5-bis(trifluoromethyl)piperidine is C=CC(N1CC(C(F)(F)F)CC(C(F)(F)F)C1)C(F)(F)F.
What is the InChIKey of 1-(1,1,1-trifluorobut-3-en-2-yl)-3,5-bis(trifluoromethyl)piperidine?
The InChIKey is KQPOHQCOJXTVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F9N/c1-2-8(11(18,19)20)21-4-6(9(12,13)14)3-7(5-21)10(15,16)17/h2,6-8H,1,3-5H2.
What are the key properties of 1-(1,1,1-trifluorobut-3-en-2-yl)-3,5-bis(trifluoromethyl)piperidine?
1-(1,1,1-trifluorobut-3-en-2-yl)-3,5-bis(trifluoromethyl)piperidine has a molecular weight of 329.21 g/mol, XLogP of 4.17, 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-trifluorobut-3-en-2-yl)-3,5-bis(trifluoromethyl)piperidine is sourced from PubChem (CID 129207969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).