PBXXKBLRMUXXFP-UHFFFAOYSA-N

C₂₃H₃₄F₃N — CID 142475292

About PBXXKBLRMUXXFP-UHFFFAOYSA-N

PBXXKBLRMUXXFP-UHFFFAOYSA-N (PubChem CID 142475292) has the molecular formula C₂₃H₃₄F₃N and a molecular weight of 381.53 g/mol. Its IUPAC name is 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4,4-dimethylpiperidine.

Molecular Properties

• Compound Name: PBXXKBLRMUXXFP-UHFFFAOYSA-N
• PubChem CID: 142475292
• Molecular Formula: C₂₃H₃₄F₃N
• Molecular Weight: 381.53 g/mol
• Exact Mass: 381.26
• IUPAC Name: 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4,4-dimethylpiperidine
• SMILES: CC(C)=CC(CC(C)(C)c1ccc(C(F)(F)F)cc1)N1CCC(C)(C)CC1
• InChI: InChI=1S/C23H34F3N/c1-17(2)15-20(27-13-11-21(3,4)12-14-27)16-22(5,6)18-7-9-19(10-8-18)23(24,25)26/h7-10,15,20H,11-14,16H2,1-6H3
• InChIKey: PBXXKBLRMUXXFP-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.53
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of PBXXKBLRMUXXFP-UHFFFAOYSA-N?

The IUPAC name of PBXXKBLRMUXXFP-UHFFFAOYSA-N (CID 142475292) is 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4,4-dimethylpiperidine.

What is the SMILES notation for PBXXKBLRMUXXFP-UHFFFAOYSA-N?

The canonical SMILES for PBXXKBLRMUXXFP-UHFFFAOYSA-N is CC(C)=CC(CC(C)(C)c1ccc(C(F)(F)F)cc1)N1CCC(C)(C)CC1.

What is the InChIKey of PBXXKBLRMUXXFP-UHFFFAOYSA-N?

The InChIKey is PBXXKBLRMUXXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F3N/c1-17(2)15-20(27-13-11-21(3,4)12-14-27)16-22(5,6)18-7-9-19(10-8-18)23(24,25)26/h7-10,15,20H,11-14,16H2,1-6H3.

What are the key properties of PBXXKBLRMUXXFP-UHFFFAOYSA-N?

PBXXKBLRMUXXFP-UHFFFAOYSA-N has a molecular weight of 381.53 g/mol, XLogP of 6.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for PBXXKBLRMUXXFP-UHFFFAOYSA-N is sourced from PubChem (CID 142475292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142475292 — identifiers, structure, computed properties (public domain)

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