1-methyl-4-propyl-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine

C13H22F3N — CID 146582728

IUPAC1-methyl-4-propyl-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine
SMILESCCCC1(/C=C/CC(F)(F)F)CCN(C)CC1
InChIInChI=1S/C13H22F3N/c1-3-5-12(6-4-7-13(14,15)16)8-10-17(2)11-9-12/h4,6H,3,5,7-11H2,1-2H3/b6-4+
InChIKeyAXAVOUIEHCVRIF-GQCTYLIASA-N
MW249.32 g/mol
LogP4.01
Rot. Bonds4

About 1-methyl-4-propyl-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine

1-methyl-4-propyl-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine (PubChem CID 146582728) has the molecular formula C13H22F3N and a molecular weight of 249.32 g/mol. Its IUPAC name is 1-methyl-4-propyl-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine.

Molecular Properties

Compound Name1-methyl-4-propyl-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine
PubChem CID146582728
Molecular FormulaC13H22F3N
Molecular Weight249.32 g/mol
Exact Mass249.17
IUPAC Name1-methyl-4-propyl-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine
SMILESCCCC1(/C=C/CC(F)(F)F)CCN(C)CC1
InChIInChI=1S/C13H22F3N/c1-3-5-12(6-4-7-13(14,15)16)8-10-17(2)11-9-12/h4,6H,3,5,7-11H2,1-2H3/b6-4+
InChIKeyAXAVOUIEHCVRIF-GQCTYLIASA-N
XLogP4.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 54.01
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-methyl-4-propyl-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine?
The IUPAC name of 1-methyl-4-propyl-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine (CID 146582728) is 1-methyl-4-propyl-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine.
What is the SMILES notation for 1-methyl-4-propyl-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine?
The canonical SMILES for 1-methyl-4-propyl-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine is CCCC1(/C=C/CC(F)(F)F)CCN(C)CC1.
What is the InChIKey of 1-methyl-4-propyl-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine?
The InChIKey is AXAVOUIEHCVRIF-GQCTYLIASA-N. The full InChI is InChI=1S/C13H22F3N/c1-3-5-12(6-4-7-13(14,15)16)8-10-17(2)11-9-12/h4,6H,3,5,7-11H2,1-2H3/b6-4+.
What are the key properties of 1-methyl-4-propyl-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine?
1-methyl-4-propyl-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine has a molecular weight of 249.32 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-propyl-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine is sourced from PubChem (CID 146582728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).