2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-hydroxy-N'-pyren-1-yloctanediamide

C24H12F12N2O3 — CID 57336564

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-hydroxy-N'-pyren-1-yloctanediamide
SMILESO=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C24H12F12N2O3/c25-19(26,21(29,30)23(33,34)24(35,36)22(31,32)20(27,28)18(40)38-41)17(39)37-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,41H,(H,37,39)(H,38,40)
InChIKeyGESAHKRRNZDSAD-UHFFFAOYSA-N
MW604.35 g/mol
LogP6.84
Rot. Bonds8

About 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-hydroxy-N'-pyren-1-yloctanediamide

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-hydroxy-N'-pyren-1-yloctanediamide (PubChem CID 57336564) has the molecular formula C24H12F12N2O3 and a molecular weight of 604.35 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-hydroxy-N'-pyren-1-yloctanediamide.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-hydroxy-N'-pyren-1-yloctanediamide
PubChem CID57336564
Molecular FormulaC24H12F12N2O3
Molecular Weight604.35 g/mol
Exact Mass604.07
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-hydroxy-N'-pyren-1-yloctanediamide
SMILESO=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C24H12F12N2O3/c25-19(26,21(29,30)23(33,34)24(35,36)22(31,32)20(27,28)18(40)38-41)17(39)37-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,41H,(H,37,39)(H,38,40)
InChIKeyGESAHKRRNZDSAD-UHFFFAOYSA-N
XLogP6.84
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.35
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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-dodecafluoro-N-hydroxy-N'-pyren-1-yloctanediamide?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-hydroxy-N'-pyren-1-yloctanediamide (CID 57336564) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-hydroxy-N'-pyren-1-yloctanediamide.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-hydroxy-N'-pyren-1-yloctanediamide?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-hydroxy-N'-pyren-1-yloctanediamide is O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-hydroxy-N'-pyren-1-yloctanediamide?
The InChIKey is GESAHKRRNZDSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12F12N2O3/c25-19(26,21(29,30)23(33,34)24(35,36)22(31,32)20(27,28)18(40)38-41)17(39)37-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,41H,(H,37,39)(H,38,40).
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-hydroxy-N'-pyren-1-yloctanediamide?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-hydroxy-N'-pyren-1-yloctanediamide has a molecular weight of 604.35 g/mol, XLogP of 6.84, 8 rotatable bonds, 3 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-dodecafluoro-N-hydroxy-N'-pyren-1-yloctanediamide is sourced from PubChem (CID 57336564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).