3-[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]propanamide

C12H13F13N2O2 — CID 175304123

IUPAC3-[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]propanamide
SMILESNC(=O)CCNCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H13F13N2O2/c13-7(14,3-5(28)4-27-2-1-6(26)29)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h5,27-28H,1-4H2,(H2,26,29)
InChIKeyKUXJDBGBPHQJIW-UHFFFAOYSA-N
MW464.22 g/mol
LogP2.94
Rot. Bonds11

About 3-[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]propanamide

3-[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]propanamide (PubChem CID 175304123) has the molecular formula C12H13F13N2O2 and a molecular weight of 464.22 g/mol. Its IUPAC name is 3-[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]propanamide.

Molecular Properties

Compound Name3-[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]propanamide
PubChem CID175304123
Molecular FormulaC12H13F13N2O2
Molecular Weight464.22 g/mol
Exact Mass464.08
IUPAC Name3-[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]propanamide
SMILESNC(=O)CCNCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H13F13N2O2/c13-7(14,3-5(28)4-27-2-1-6(26)29)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h5,27-28H,1-4H2,(H2,26,29)
InChIKeyKUXJDBGBPHQJIW-UHFFFAOYSA-N
XLogP2.94
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.22
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]propanamide?
The IUPAC name of 3-[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]propanamide (CID 175304123) is 3-[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]propanamide.
What is the SMILES notation for 3-[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]propanamide?
The canonical SMILES for 3-[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]propanamide is NC(=O)CCNCC(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 3-[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]propanamide?
The InChIKey is KUXJDBGBPHQJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F13N2O2/c13-7(14,3-5(28)4-27-2-1-6(26)29)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h5,27-28H,1-4H2,(H2,26,29).
What are the key properties of 3-[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]propanamide?
3-[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]propanamide has a molecular weight of 464.22 g/mol, XLogP of 2.94, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]propanamide is sourced from PubChem (CID 175304123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).