4-tert-butyl-1-(3,4,4-trifluorobut-3-enyl)piperidine

C13H22F3N — CID 58974891

IUPAC4-tert-butyl-1-(3,4,4-trifluorobut-3-enyl)piperidine
SMILESCC(C)(C)C1CCN(CCC(F)=C(F)F)CC1
InChIInChI=1S/C13H22F3N/c1-13(2,3)10-4-7-17(8-5-10)9-6-11(14)12(15)16/h10H,4-9H2,1-3H3
InChIKeyHDUMDTNXAJREAQ-UHFFFAOYSA-N
MW249.32 g/mol
LogP4.21
Rot. Bonds3

About 4-tert-butyl-1-(3,4,4-trifluorobut-3-enyl)piperidine

4-tert-butyl-1-(3,4,4-trifluorobut-3-enyl)piperidine (PubChem CID 58974891) has the molecular formula C13H22F3N and a molecular weight of 249.32 g/mol. Its IUPAC name is 4-tert-butyl-1-(3,4,4-trifluorobut-3-enyl)piperidine.

Molecular Properties

Compound Name4-tert-butyl-1-(3,4,4-trifluorobut-3-enyl)piperidine
PubChem CID58974891
Molecular FormulaC13H22F3N
Molecular Weight249.32 g/mol
Exact Mass249.17
IUPAC Name4-tert-butyl-1-(3,4,4-trifluorobut-3-enyl)piperidine
SMILESCC(C)(C)C1CCN(CCC(F)=C(F)F)CC1
InChIInChI=1S/C13H22F3N/c1-13(2,3)10-4-7-17(8-5-10)9-6-11(14)12(15)16/h10H,4-9H2,1-3H3
InChIKeyHDUMDTNXAJREAQ-UHFFFAOYSA-N
XLogP4.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(3,4,4-trifluorobut-3-enyl)piperidine?
The IUPAC name of 4-tert-butyl-1-(3,4,4-trifluorobut-3-enyl)piperidine (CID 58974891) is 4-tert-butyl-1-(3,4,4-trifluorobut-3-enyl)piperidine.
What is the SMILES notation for 4-tert-butyl-1-(3,4,4-trifluorobut-3-enyl)piperidine?
The canonical SMILES for 4-tert-butyl-1-(3,4,4-trifluorobut-3-enyl)piperidine is CC(C)(C)C1CCN(CCC(F)=C(F)F)CC1.
What is the InChIKey of 4-tert-butyl-1-(3,4,4-trifluorobut-3-enyl)piperidine?
The InChIKey is HDUMDTNXAJREAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N/c1-13(2,3)10-4-7-17(8-5-10)9-6-11(14)12(15)16/h10H,4-9H2,1-3H3.
What are the key properties of 4-tert-butyl-1-(3,4,4-trifluorobut-3-enyl)piperidine?
4-tert-butyl-1-(3,4,4-trifluorobut-3-enyl)piperidine has a molecular weight of 249.32 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(3,4,4-trifluorobut-3-enyl)piperidine is sourced from PubChem (CID 58974891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).