1-(4-methylphenyl)-4-[2,4,6-tris(trifluoromethyl)phenoxy]piperidine

C21H18F9NO — CID 91492685

IUPAC1-(4-methylphenyl)-4-[2,4,6-tris(trifluoromethyl)phenoxy]piperidine
SMILESCc1ccc(N2CCC(Oc3c(C(F)(F)F)cc(C(F)(F)F)cc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C21H18F9NO/c1-12-2-4-14(5-3-12)31-8-6-15(7-9-31)32-18-16(20(25,26)27)10-13(19(22,23)24)11-17(18)21(28,29)30/h2-5,10-11,15H,6-9H2,1H3
InChIKeyQXWJAQVHQYYHBC-UHFFFAOYSA-N
MW471.36 g/mol
LogP7.10
Rot. Bonds3

About 1-(4-methylphenyl)-4-[2,4,6-tris(trifluoromethyl)phenoxy]piperidine

1-(4-methylphenyl)-4-[2,4,6-tris(trifluoromethyl)phenoxy]piperidine (PubChem CID 91492685) has the molecular formula C21H18F9NO and a molecular weight of 471.36 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-[2,4,6-tris(trifluoromethyl)phenoxy]piperidine.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-[2,4,6-tris(trifluoromethyl)phenoxy]piperidine
PubChem CID91492685
Molecular FormulaC21H18F9NO
Molecular Weight471.36 g/mol
Exact Mass471.12
IUPAC Name1-(4-methylphenyl)-4-[2,4,6-tris(trifluoromethyl)phenoxy]piperidine
SMILESCc1ccc(N2CCC(Oc3c(C(F)(F)F)cc(C(F)(F)F)cc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C21H18F9NO/c1-12-2-4-14(5-3-12)31-8-6-15(7-9-31)32-18-16(20(25,26)27)10-13(19(22,23)24)11-17(18)21(28,29)30/h2-5,10-11,15H,6-9H2,1H3
InChIKeyQXWJAQVHQYYHBC-UHFFFAOYSA-N
XLogP7.10
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.36
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-[2,4,6-tris(trifluoromethyl)phenoxy]piperidine?
The IUPAC name of 1-(4-methylphenyl)-4-[2,4,6-tris(trifluoromethyl)phenoxy]piperidine (CID 91492685) is 1-(4-methylphenyl)-4-[2,4,6-tris(trifluoromethyl)phenoxy]piperidine.
What is the SMILES notation for 1-(4-methylphenyl)-4-[2,4,6-tris(trifluoromethyl)phenoxy]piperidine?
The canonical SMILES for 1-(4-methylphenyl)-4-[2,4,6-tris(trifluoromethyl)phenoxy]piperidine is Cc1ccc(N2CCC(Oc3c(C(F)(F)F)cc(C(F)(F)F)cc3C(F)(F)F)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4-[2,4,6-tris(trifluoromethyl)phenoxy]piperidine?
The InChIKey is QXWJAQVHQYYHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F9NO/c1-12-2-4-14(5-3-12)31-8-6-15(7-9-31)32-18-16(20(25,26)27)10-13(19(22,23)24)11-17(18)21(28,29)30/h2-5,10-11,15H,6-9H2,1H3.
What are the key properties of 1-(4-methylphenyl)-4-[2,4,6-tris(trifluoromethyl)phenoxy]piperidine?
1-(4-methylphenyl)-4-[2,4,6-tris(trifluoromethyl)phenoxy]piperidine has a molecular weight of 471.36 g/mol, XLogP of 7.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-[2,4,6-tris(trifluoromethyl)phenoxy]piperidine is sourced from PubChem (CID 91492685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).