4-isocyano-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine

C₁₁H₁₁F₃N₄ — CID 123556991

About 4-isocyano-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine

4-isocyano-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine (PubChem CID 123556991) has the molecular formula C₁₁H₁₁F₃N₄ and a molecular weight of 256.23 g/mol. Its IUPAC name is 4-isocyano-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine.

Molecular Properties

• Compound Name: 4-isocyano-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine
• PubChem CID: 123556991
• Molecular Formula: C₁₁H₁₁F₃N₄
• Molecular Weight: 256.23 g/mol
• Exact Mass: 256.09
• IUPAC Name: 4-isocyano-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine
• SMILES: [C-]#[N+]c1cc(N2CCC(C(F)(F)F)CC2)ncn1
• InChI: InChI=1S/C11H11F3N4/c1-15-9-6-10(17-7-16-9)18-4-2-8(3-5-18)11(12,13)14/h6-8H,2-5H2
• InChIKey: SAUZTXKGLNEFHU-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 33.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	256.23
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine?

The IUPAC name of 4-isocyano-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine (CID 123556991) is 4-isocyano-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine.

What is the SMILES notation for 4-isocyano-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine?

The canonical SMILES for 4-isocyano-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine is [C-]#[N+]c1cc(N2CCC(C(F)(F)F)CC2)ncn1.

What is the InChIKey of 4-isocyano-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine?

The InChIKey is SAUZTXKGLNEFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4/c1-15-9-6-10(17-7-16-9)18-4-2-8(3-5-18)11(12,13)14/h6-8H,2-5H2.

What are the key properties of 4-isocyano-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine?

4-isocyano-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine has a molecular weight of 256.23 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-isocyano-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine is sourced from PubChem (CID 123556991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123556991 — identifiers, structure, computed properties (public domain)

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