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

C12H12F11N3O — CID 19685730

IUPAC1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(4-methylpiperazin-1-yl)cyclohexane-1-carboxamide
SMILESCN1CCN(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)CC1
InChIInChI=1S/C12H12F11N3O/c1-25-2-4-26(5-3-25)24-6(27)7(13)8(14,15)10(18,19)12(22,23)11(20,21)9(7,16)17/h2-5H2,1H3,(H,24,27)
InChIKeyWPFCASPELBFGMA-UHFFFAOYSA-N
MW423.23 g/mol
LogP2.16
Rot. Bonds2

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

1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(4-methylpiperazin-1-yl)cyclohexane-1-carboxamide (PubChem CID 19685730) has the molecular formula C12H12F11N3O and a molecular weight of 423.23 g/mol. Its IUPAC name is 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(4-methylpiperazin-1-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(4-methylpiperazin-1-yl)cyclohexane-1-carboxamide
PubChem CID19685730
Molecular FormulaC12H12F11N3O
Molecular Weight423.23 g/mol
Exact Mass423.08
IUPAC Name1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(4-methylpiperazin-1-yl)cyclohexane-1-carboxamide
SMILESCN1CCN(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)CC1
InChIInChI=1S/C12H12F11N3O/c1-25-2-4-26(5-3-25)24-6(27)7(13)8(14,15)10(18,19)12(22,23)11(20,21)9(7,16)17/h2-5H2,1H3,(H,24,27)
InChIKeyWPFCASPELBFGMA-UHFFFAOYSA-N
XLogP2.16
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.23
LogP ≤ 52.16
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-(4-methylpiperazin-1-yl)cyclohexane-1-carboxamide?
The IUPAC name of 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(4-methylpiperazin-1-yl)cyclohexane-1-carboxamide (CID 19685730) is 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(4-methylpiperazin-1-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(4-methylpiperazin-1-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(4-methylpiperazin-1-yl)cyclohexane-1-carboxamide is CN1CCN(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)CC1.
What is the InChIKey of 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(4-methylpiperazin-1-yl)cyclohexane-1-carboxamide?
The InChIKey is WPFCASPELBFGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F11N3O/c1-25-2-4-26(5-3-25)24-6(27)7(13)8(14,15)10(18,19)12(22,23)11(20,21)9(7,16)17/h2-5H2,1H3,(H,24,27).
What are the key properties of 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(4-methylpiperazin-1-yl)cyclohexane-1-carboxamide?
1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(4-methylpiperazin-1-yl)cyclohexane-1-carboxamide has a molecular weight of 423.23 g/mol, XLogP of 2.16, 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-(4-methylpiperazin-1-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 19685730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).