3,5-Bis(trifluoromethyl)-1-(1,2,2-trifluoro-3-methylbut-3-enyl)piperidine

C12H14F9N — CID 124118197

IUPAC3,5-bis(trifluoromethyl)-1-(1,2,2-trifluoro-3-methylbut-3-enyl)piperidine
SMILESCC(=C)C(C(N1CC(CC(C1)C(F)(F)F)C(F)(F)F)F)(F)F
InChIInChI=1S/C12H14F9N/c1-6(2)10(14,15)9(13)22-4-7(11(16,17)18)3-8(5-22)12(19,20)21/h7-9H,1,3-5H2,2H3
InChIKeyISWAWBRMJYFIEF-UHFFFAOYSA-N
MW343.23 g/mol
LogP5.60
Rot. Bonds3

About 3,5-Bis(trifluoromethyl)-1-(1,2,2-trifluoro-3-methylbut-3-enyl)piperidine

3,5-Bis(trifluoromethyl)-1-(1,2,2-trifluoro-3-methylbut-3-enyl)piperidine (PubChem CID 124118197) has the molecular formula C12H14F9N and a molecular weight of 343.23 g/mol. Its IUPAC name is 3,5-bis(trifluoromethyl)-1-(1,2,2-trifluoro-3-methylbut-3-enyl)piperidine.

Molecular Properties

Compound Name3,5-Bis(trifluoromethyl)-1-(1,2,2-trifluoro-3-methylbut-3-enyl)piperidine
PubChem CID124118197
Molecular FormulaC12H14F9N
Molecular Weight343.23 g/mol
Exact Mass343.10
IUPAC Name3,5-bis(trifluoromethyl)-1-(1,2,2-trifluoro-3-methylbut-3-enyl)piperidine
SMILESCC(=C)C(C(N1CC(CC(C1)C(F)(F)F)C(F)(F)F)F)(F)F
InChIInChI=1S/C12H14F9N/c1-6(2)10(14,15)9(13)22-4-7(11(16,17)18)3-8(5-22)12(19,20)21/h7-9H,1,3-5H2,2H3
InChIKeyISWAWBRMJYFIEF-UHFFFAOYSA-N
XLogP5.60
TPSA3.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms22
Complexity390

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.23
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-Bis(trifluoromethyl)-1-(1,2,2-trifluoro-3-methylbut-3-enyl)piperidine?
The IUPAC name of 3,5-Bis(trifluoromethyl)-1-(1,2,2-trifluoro-3-methylbut-3-enyl)piperidine (CID 124118197) is 3,5-bis(trifluoromethyl)-1-(1,2,2-trifluoro-3-methylbut-3-enyl)piperidine.
What is the SMILES notation for 3,5-Bis(trifluoromethyl)-1-(1,2,2-trifluoro-3-methylbut-3-enyl)piperidine?
The canonical SMILES for 3,5-Bis(trifluoromethyl)-1-(1,2,2-trifluoro-3-methylbut-3-enyl)piperidine is CC(=C)C(C(N1CC(CC(C1)C(F)(F)F)C(F)(F)F)F)(F)F.
What is the InChIKey of 3,5-Bis(trifluoromethyl)-1-(1,2,2-trifluoro-3-methylbut-3-enyl)piperidine?
The InChIKey is ISWAWBRMJYFIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F9N/c1-6(2)10(14,15)9(13)22-4-7(11(16,17)18)3-8(5-22)12(19,20)21/h7-9H,1,3-5H2,2H3.
What are the key properties of 3,5-Bis(trifluoromethyl)-1-(1,2,2-trifluoro-3-methylbut-3-enyl)piperidine?
3,5-Bis(trifluoromethyl)-1-(1,2,2-trifluoro-3-methylbut-3-enyl)piperidine has a molecular weight of 343.23 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-Bis(trifluoromethyl)-1-(1,2,2-trifluoro-3-methylbut-3-enyl)piperidine is sourced from PubChem (CID 124118197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).