acetic acid;1-methyl-4-(trifluoromethyl)benzene;1-[4-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]piperidine

C28H31F6NO2 — CID 143215678

About acetic acid;1-methyl-4-(trifluoromethyl)benzene;1-[4-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]piperidine

acetic acid;1-methyl-4-(trifluoromethyl)benzene;1-[4-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]piperidine (PubChem CID 143215678) has the molecular formula C28H31F6NO2 and a molecular weight of 527.55 g/mol. Its IUPAC name is acetic acid;1-methyl-4-(trifluoromethyl)benzene;1-[4-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]piperidine.

Molecular Properties

• Compound Name: acetic acid;1-methyl-4-(trifluoromethyl)benzene;1-[4-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]piperidine
• PubChem CID: 143215678
• Molecular Formula: C28H31F6NO2
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.23
• IUPAC Name: acetic acid;1-methyl-4-(trifluoromethyl)benzene;1-[4-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]piperidine
• SMILES: C=C(C)C#CC(c1ccc(C(F)(F)F)cc1)N1CCCCC1.CC(=O)O.Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C18H20F3N.C8H7F3.C2H4O2/c1-14(2)6-11-17(22-12-4-3-5-13-22)15-7-9-16(10-8-15)18(19,20)21;1-6-2-4-7(5-3-6)8(9,10)11;1-2(3)4/h7-10,17H,1,3-5,12-13H2,2H3;2-5H,1H3;1H3,(H,3,4)
• InChIKey: WXPLPXWEDUXITE-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-methyl-4-(trifluoromethyl)benzene;1-[4-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]piperidine?

The IUPAC name of acetic acid;1-methyl-4-(trifluoromethyl)benzene;1-[4-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]piperidine (CID 143215678) is acetic acid;1-methyl-4-(trifluoromethyl)benzene;1-[4-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]piperidine.

What is the SMILES notation for acetic acid;1-methyl-4-(trifluoromethyl)benzene;1-[4-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]piperidine?

The canonical SMILES for acetic acid;1-methyl-4-(trifluoromethyl)benzene;1-[4-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]piperidine is C=C(C)C#CC(c1ccc(C(F)(F)F)cc1)N1CCCCC1.CC(=O)O.Cc1ccc(C(F)(F)F)cc1.

What is the InChIKey of acetic acid;1-methyl-4-(trifluoromethyl)benzene;1-[4-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]piperidine?

The InChIKey is WXPLPXWEDUXITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N.C8H7F3.C2H4O2/c1-14(2)6-11-17(22-12-4-3-5-13-22)15-7-9-16(10-8-15)18(19,20)21;1-6-2-4-7(5-3-6)8(9,10)11;1-2(3)4/h7-10,17H,1,3-5,12-13H2,2H3;2-5H,1H3;1H3,(H,3,4).

What are the key properties of acetic acid;1-methyl-4-(trifluoromethyl)benzene;1-[4-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]piperidine?

acetic acid;1-methyl-4-(trifluoromethyl)benzene;1-[4-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]piperidine has a molecular weight of 527.55 g/mol, XLogP of 7.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;1-methyl-4-(trifluoromethyl)benzene;1-[4-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]piperidine is sourced from PubChem (CID 143215678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).