2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)piperazin-1-yl]heptan-1-one;hydrochloride

C13H14ClF13N2O2 — CID 138396375

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)piperazin-1-yl]heptan-1-one;hydrochloride
SMILESCl.O=C(N1CCN(CCO)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H13F13N2O2.ClH/c14-8(15,7(30)28-3-1-27(2-4-28)5-6-29)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26;/h29H,1-6H2;1H
InChIKeyIIRSTMSLANXKGX-UHFFFAOYSA-N
MW512.69 g/mol
LogP3.28
Rot. Bonds7

About 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)piperazin-1-yl]heptan-1-one;hydrochloride

2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)piperazin-1-yl]heptan-1-one;hydrochloride (PubChem CID 138396375) has the molecular formula C13H14ClF13N2O2 and a molecular weight of 512.69 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)piperazin-1-yl]heptan-1-one;hydrochloride.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)piperazin-1-yl]heptan-1-one;hydrochloride
PubChem CID138396375
Molecular FormulaC13H14ClF13N2O2
Molecular Weight512.69 g/mol
Exact Mass512.05
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)piperazin-1-yl]heptan-1-one;hydrochloride
SMILESCl.O=C(N1CCN(CCO)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H13F13N2O2.ClH/c14-8(15,7(30)28-3-1-27(2-4-28)5-6-29)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26;/h29H,1-6H2;1H
InChIKeyIIRSTMSLANXKGX-UHFFFAOYSA-N
XLogP3.28
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.69
LogP ≤ 53.28
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 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)piperazin-1-yl]heptan-1-one;hydrochloride?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)piperazin-1-yl]heptan-1-one;hydrochloride (CID 138396375) is 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)piperazin-1-yl]heptan-1-one;hydrochloride.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)piperazin-1-yl]heptan-1-one;hydrochloride?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)piperazin-1-yl]heptan-1-one;hydrochloride is Cl.O=C(N1CCN(CCO)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)piperazin-1-yl]heptan-1-one;hydrochloride?
The InChIKey is IIRSTMSLANXKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F13N2O2.ClH/c14-8(15,7(30)28-3-1-27(2-4-28)5-6-29)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26;/h29H,1-6H2;1H.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)piperazin-1-yl]heptan-1-one;hydrochloride?
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)piperazin-1-yl]heptan-1-one;hydrochloride has a molecular weight of 512.69 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 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)piperazin-1-yl]heptan-1-one;hydrochloride is sourced from PubChem (CID 138396375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).