1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(3-imidazol-1-ylpropyl)cyclohexane-1-carboxamide

C13H10F11N3O — CID 4295777

IUPAC1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(3-imidazol-1-ylpropyl)cyclohexane-1-carboxamide
SMILESO=C(NCCCn1ccnc1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C13H10F11N3O/c14-8(7(28)26-2-1-4-27-5-3-25-6-27)9(15,16)11(19,20)13(23,24)12(21,22)10(8,17)18/h3,5-6H,1-2,4H2,(H,26,28)
InChIKeyYZAACTXRWWZPTC-UHFFFAOYSA-N
MW433.22 g/mol
LogP3.29
Rot. Bonds5

About 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(3-imidazol-1-ylpropyl)cyclohexane-1-carboxamide

1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(3-imidazol-1-ylpropyl)cyclohexane-1-carboxamide (PubChem CID 4295777) has the molecular formula C13H10F11N3O and a molecular weight of 433.22 g/mol. Its IUPAC name is 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(3-imidazol-1-ylpropyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(3-imidazol-1-ylpropyl)cyclohexane-1-carboxamide
PubChem CID4295777
Molecular FormulaC13H10F11N3O
Molecular Weight433.22 g/mol
Exact Mass433.06
IUPAC Name1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(3-imidazol-1-ylpropyl)cyclohexane-1-carboxamide
SMILESO=C(NCCCn1ccnc1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C13H10F11N3O/c14-8(7(28)26-2-1-4-27-5-3-25-6-27)9(15,16)11(19,20)13(23,24)12(21,22)10(8,17)18/h3,5-6H,1-2,4H2,(H,26,28)
InChIKeyYZAACTXRWWZPTC-UHFFFAOYSA-N
XLogP3.29
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.22
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-imidazol-1-ylpropyl)cyclohexane-1-carboxamide?
The IUPAC name of 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(3-imidazol-1-ylpropyl)cyclohexane-1-carboxamide (CID 4295777) is 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(3-imidazol-1-ylpropyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(3-imidazol-1-ylpropyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(3-imidazol-1-ylpropyl)cyclohexane-1-carboxamide is O=C(NCCCn1ccnc1)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-(3-imidazol-1-ylpropyl)cyclohexane-1-carboxamide?
The InChIKey is YZAACTXRWWZPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F11N3O/c14-8(7(28)26-2-1-4-27-5-3-25-6-27)9(15,16)11(19,20)13(23,24)12(21,22)10(8,17)18/h3,5-6H,1-2,4H2,(H,26,28).
What are the key properties of 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(3-imidazol-1-ylpropyl)cyclohexane-1-carboxamide?
1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(3-imidazol-1-ylpropyl)cyclohexane-1-carboxamide has a molecular weight of 433.22 g/mol, XLogP of 3.29, 5 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-(3-imidazol-1-ylpropyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 4295777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).