1-pentyl-3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine

C18H26F3NO — CID 54036370

IUPAC1-pentyl-3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine
SMILESCCCCCN1CCCC(COc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H26F3NO/c1-2-3-4-10-22-11-6-7-15(13-22)14-23-17-9-5-8-16(12-17)18(19,20)21/h5,8-9,12,15H,2-4,6-7,10-11,13-14H2,1H3
InChIKeyLJGCRYAMJZEMHR-UHFFFAOYSA-N
MW329.41 g/mol
LogP4.99
Rot. Bonds7

About 1-pentyl-3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine

1-pentyl-3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine (PubChem CID 54036370) has the molecular formula C18H26F3NO and a molecular weight of 329.41 g/mol. Its IUPAC name is 1-pentyl-3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine.

Molecular Properties

Compound Name1-pentyl-3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine
PubChem CID54036370
Molecular FormulaC18H26F3NO
Molecular Weight329.41 g/mol
Exact Mass329.20
IUPAC Name1-pentyl-3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine
SMILESCCCCCN1CCCC(COc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H26F3NO/c1-2-3-4-10-22-11-6-7-15(13-22)14-23-17-9-5-8-16(12-17)18(19,20)21/h5,8-9,12,15H,2-4,6-7,10-11,13-14H2,1H3
InChIKeyLJGCRYAMJZEMHR-UHFFFAOYSA-N
XLogP4.99
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pentyl-3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine?
The IUPAC name of 1-pentyl-3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine (CID 54036370) is 1-pentyl-3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine.
What is the SMILES notation for 1-pentyl-3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine?
The canonical SMILES for 1-pentyl-3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine is CCCCCN1CCCC(COc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-pentyl-3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine?
The InChIKey is LJGCRYAMJZEMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3NO/c1-2-3-4-10-22-11-6-7-15(13-22)14-23-17-9-5-8-16(12-17)18(19,20)21/h5,8-9,12,15H,2-4,6-7,10-11,13-14H2,1H3.
What are the key properties of 1-pentyl-3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine?
1-pentyl-3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine has a molecular weight of 329.41 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine is sourced from PubChem (CID 54036370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).