N'-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)propanediamide

C12H11F13N2O3 — CID 175304107

IUPACN'-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)propanediamide
SMILESNC(=O)CC(=O)NCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F13N2O3/c13-7(14,2-4(28)3-27-6(30)1-5(26)29)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h4,28H,1-3H2,(H2,26,29)(H,27,30)
InChIKeyUYJZPOCUBFDCHX-UHFFFAOYSA-N
MW478.21 g/mol
LogP2.47
Rot. Bonds10

About N'-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)propanediamide

N'-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)propanediamide (PubChem CID 175304107) has the molecular formula C12H11F13N2O3 and a molecular weight of 478.21 g/mol. Its IUPAC name is N'-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)propanediamide.

Molecular Properties

Compound NameN'-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)propanediamide
PubChem CID175304107
Molecular FormulaC12H11F13N2O3
Molecular Weight478.21 g/mol
Exact Mass478.06
IUPAC NameN'-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)propanediamide
SMILESNC(=O)CC(=O)NCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F13N2O3/c13-7(14,2-4(28)3-27-6(30)1-5(26)29)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h4,28H,1-3H2,(H2,26,29)(H,27,30)
InChIKeyUYJZPOCUBFDCHX-UHFFFAOYSA-N
XLogP2.47
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.21
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)propanediamide?
The IUPAC name of N'-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)propanediamide (CID 175304107) is N'-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)propanediamide.
What is the SMILES notation for N'-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)propanediamide?
The canonical SMILES for N'-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)propanediamide is NC(=O)CC(=O)NCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N'-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)propanediamide?
The InChIKey is UYJZPOCUBFDCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F13N2O3/c13-7(14,2-4(28)3-27-6(30)1-5(26)29)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h4,28H,1-3H2,(H2,26,29)(H,27,30).
What are the key properties of N'-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)propanediamide?
N'-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)propanediamide has a molecular weight of 478.21 g/mol, XLogP of 2.47, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)propanediamide is sourced from PubChem (CID 175304107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).