1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-pyrimidin-2-ylcyclohexane-1-carboxamide

C11H4F11N3O — CID 2837063

IUPAC1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-pyrimidin-2-ylcyclohexane-1-carboxamide
SMILESO=C(Nc1ncccn1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C11H4F11N3O/c12-6(4(26)25-5-23-2-1-3-24-5)7(13,14)9(17,18)11(21,22)10(19,20)8(6,15)16/h1-3H,(H,23,24,25,26)
InChIKeyLMGGXNCMGGCCLI-UHFFFAOYSA-N
MW403.15 g/mol
LogP3.31
Rot. Bonds2

About 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-pyrimidin-2-ylcyclohexane-1-carboxamide

1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-pyrimidin-2-ylcyclohexane-1-carboxamide (PubChem CID 2837063) has the molecular formula C11H4F11N3O and a molecular weight of 403.15 g/mol. Its IUPAC name is 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-pyrimidin-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-pyrimidin-2-ylcyclohexane-1-carboxamide
PubChem CID2837063
Molecular FormulaC11H4F11N3O
Molecular Weight403.15 g/mol
Exact Mass403.02
IUPAC Name1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-pyrimidin-2-ylcyclohexane-1-carboxamide
SMILESO=C(Nc1ncccn1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C11H4F11N3O/c12-6(4(26)25-5-23-2-1-3-24-5)7(13,14)9(17,18)11(21,22)10(19,20)8(6,15)16/h1-3H,(H,23,24,25,26)
InChIKeyLMGGXNCMGGCCLI-UHFFFAOYSA-N
XLogP3.31
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.15
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-pyrimidin-2-ylcyclohexane-1-carboxamide?
The IUPAC name of 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-pyrimidin-2-ylcyclohexane-1-carboxamide (CID 2837063) is 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-pyrimidin-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-pyrimidin-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-pyrimidin-2-ylcyclohexane-1-carboxamide is O=C(Nc1ncccn1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-pyrimidin-2-ylcyclohexane-1-carboxamide?
The InChIKey is LMGGXNCMGGCCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F11N3O/c12-6(4(26)25-5-23-2-1-3-24-5)7(13,14)9(17,18)11(21,22)10(19,20)8(6,15)16/h1-3H,(H,23,24,25,26).
What are the key properties of 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-pyrimidin-2-ylcyclohexane-1-carboxamide?
1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-pyrimidin-2-ylcyclohexane-1-carboxamide has a molecular weight of 403.15 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-pyrimidin-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 2837063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).