1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxamide

C9H3F11N4O — CID 3479351

IUPAC1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ncn[nH]1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C9H3F11N4O/c10-4(2(25)23-3-21-1-22-24-3)5(11,12)7(15,16)9(19,20)8(17,18)6(4,13)14/h1H,(H2,21,22,23,24,25)
InChIKeyWTWARLIZKYDFBA-UHFFFAOYSA-N
MW392.13 g/mol
LogP2.64
Rot. Bonds2

About 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxamide

1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxamide (PubChem CID 3479351) has the molecular formula C9H3F11N4O and a molecular weight of 392.13 g/mol. Its IUPAC name is 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxamide
PubChem CID3479351
Molecular FormulaC9H3F11N4O
Molecular Weight392.13 g/mol
Exact Mass392.01
IUPAC Name1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ncn[nH]1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C9H3F11N4O/c10-4(2(25)23-3-21-1-22-24-3)5(11,12)7(15,16)9(19,20)8(17,18)6(4,13)14/h1H,(H2,21,22,23,24,25)
InChIKeyWTWARLIZKYDFBA-UHFFFAOYSA-N
XLogP2.64
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.13
LogP ≤ 52.64
H-Bond Donors ≤ 52
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-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxamide?
The IUPAC name of 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxamide (CID 3479351) is 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxamide is O=C(Nc1ncn[nH]1)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-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxamide?
The InChIKey is WTWARLIZKYDFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F11N4O/c10-4(2(25)23-3-21-1-22-24-3)5(11,12)7(15,16)9(19,20)8(17,18)6(4,13)14/h1H,(H2,21,22,23,24,25).
What are the key properties of 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxamide?
1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxamide has a molecular weight of 392.13 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 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-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 3479351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).