4-oxo-4-[(2,3,3,4,4,5,5,6,6,7,7,9,9,9-tetradecafluoro-2-phosphanylnonyl)amino]butanoic acid

C13H12F14NO3P — CID 143490861

IUPAC4-oxo-4-[(2,3,3,4,4,5,5,6,6,7,7,9,9,9-tetradecafluoro-2-phosphanylnonyl)amino]butanoic acid
SMILESO=C(O)CCC(=O)NCC(F)(P)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)F
InChIInChI=1S/C13H12F14NO3P/c14-7(15,3-9(17,18)19)10(20,21)12(24,25)13(26,27)11(22,23)8(16,32)4-28-5(29)1-2-6(30)31/h1-4,32H2,(H,28,29)(H,30,31)
InChIKeyPYNUZCOHMANDGK-UHFFFAOYSA-N
MW527.19 g/mol
LogP4.64
Rot. Bonds11

About 4-oxo-4-[(2,3,3,4,4,5,5,6,6,7,7,9,9,9-tetradecafluoro-2-phosphanylnonyl)amino]butanoic acid

4-oxo-4-[(2,3,3,4,4,5,5,6,6,7,7,9,9,9-tetradecafluoro-2-phosphanylnonyl)amino]butanoic acid (PubChem CID 143490861) has the molecular formula C13H12F14NO3P and a molecular weight of 527.19 g/mol. Its IUPAC name is 4-oxo-4-[(2,3,3,4,4,5,5,6,6,7,7,9,9,9-tetradecafluoro-2-phosphanylnonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[(2,3,3,4,4,5,5,6,6,7,7,9,9,9-tetradecafluoro-2-phosphanylnonyl)amino]butanoic acid
PubChem CID143490861
Molecular FormulaC13H12F14NO3P
Molecular Weight527.19 g/mol
Exact Mass527.03
IUPAC Name4-oxo-4-[(2,3,3,4,4,5,5,6,6,7,7,9,9,9-tetradecafluoro-2-phosphanylnonyl)amino]butanoic acid
SMILESO=C(O)CCC(=O)NCC(F)(P)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)F
InChIInChI=1S/C13H12F14NO3P/c14-7(15,3-9(17,18)19)10(20,21)12(24,25)13(26,27)11(22,23)8(16,32)4-28-5(29)1-2-6(30)31/h1-4,32H2,(H,28,29)(H,30,31)
InChIKeyPYNUZCOHMANDGK-UHFFFAOYSA-N
XLogP4.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.19
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[(2,3,3,4,4,5,5,6,6,7,7,9,9,9-tetradecafluoro-2-phosphanylnonyl)amino]butanoic acid?
The IUPAC name of 4-oxo-4-[(2,3,3,4,4,5,5,6,6,7,7,9,9,9-tetradecafluoro-2-phosphanylnonyl)amino]butanoic acid (CID 143490861) is 4-oxo-4-[(2,3,3,4,4,5,5,6,6,7,7,9,9,9-tetradecafluoro-2-phosphanylnonyl)amino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[(2,3,3,4,4,5,5,6,6,7,7,9,9,9-tetradecafluoro-2-phosphanylnonyl)amino]butanoic acid?
The canonical SMILES for 4-oxo-4-[(2,3,3,4,4,5,5,6,6,7,7,9,9,9-tetradecafluoro-2-phosphanylnonyl)amino]butanoic acid is O=C(O)CCC(=O)NCC(F)(P)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)F.
What is the InChIKey of 4-oxo-4-[(2,3,3,4,4,5,5,6,6,7,7,9,9,9-tetradecafluoro-2-phosphanylnonyl)amino]butanoic acid?
The InChIKey is PYNUZCOHMANDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F14NO3P/c14-7(15,3-9(17,18)19)10(20,21)12(24,25)13(26,27)11(22,23)8(16,32)4-28-5(29)1-2-6(30)31/h1-4,32H2,(H,28,29)(H,30,31).
What are the key properties of 4-oxo-4-[(2,3,3,4,4,5,5,6,6,7,7,9,9,9-tetradecafluoro-2-phosphanylnonyl)amino]butanoic acid?
4-oxo-4-[(2,3,3,4,4,5,5,6,6,7,7,9,9,9-tetradecafluoro-2-phosphanylnonyl)amino]butanoic acid has a molecular weight of 527.19 g/mol, XLogP of 4.64, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[(2,3,3,4,4,5,5,6,6,7,7,9,9,9-tetradecafluoro-2-phosphanylnonyl)amino]butanoic acid is sourced from PubChem (CID 143490861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).