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

C11H11F3N4 — CID 123556991

IUPAC4-isocyano-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine
SMILES[C-]#[N+]c1cc(N2CCC(C(F)(F)F)CC2)ncn1
InChIInChI=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
InChIKeySAUZTXKGLNEFHU-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.81
Rot. Bonds1

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 Name4-isocyano-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine
PubChem CID123556991
Molecular FormulaC11H11F3N4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Name4-isocyano-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine
SMILES[C-]#[N+]c1cc(N2CCC(C(F)(F)F)CC2)ncn1
InChIInChI=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
InChIKeySAUZTXKGLNEFHU-UHFFFAOYSA-N
XLogP2.81
TPSA33.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).