2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]heptan-1-one

C14H16F13N2O2+ — CID 165364410

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]heptan-1-one
SMILESC[N+]1(CCO)CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C14H16F13N2O2/c1-29(6-7-30)4-2-28(3-5-29)8(31)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h30H,2-7H2,1H3/q+1
InChIKeyIJEXNDBMUIOPAM-UHFFFAOYSA-N
MW491.27 g/mol
LogP3.01
Rot. Bonds7

About 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]heptan-1-one

2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]heptan-1-one (PubChem CID 165364410) has the molecular formula C14H16F13N2O2+ and a molecular weight of 491.27 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]heptan-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]heptan-1-one
PubChem CID165364410
Molecular FormulaC14H16F13N2O2+
Molecular Weight491.27 g/mol
Exact Mass491.10
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]heptan-1-one
SMILESC[N+]1(CCO)CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C14H16F13N2O2/c1-29(6-7-30)4-2-28(3-5-29)8(31)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h30H,2-7H2,1H3/q+1
InChIKeyIJEXNDBMUIOPAM-UHFFFAOYSA-N
XLogP3.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.27
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]heptan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]heptan-1-one?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]heptan-1-one (CID 165364410) is 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]heptan-1-one.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]heptan-1-one?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]heptan-1-one is C[N+]1(CCO)CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]heptan-1-one?
The InChIKey is IJEXNDBMUIOPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F13N2O2/c1-29(6-7-30)4-2-28(3-5-29)8(31)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h30H,2-7H2,1H3/q+1.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]heptan-1-one?
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]heptan-1-one has a molecular weight of 491.27 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]heptan-1-one is sourced from PubChem (CID 165364410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).