2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-hydroxy-N'-(4-phenylphenyl)octanediamide

C20H12F12N2O3 — CID 57336561

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-hydroxy-N'-(4-phenylphenyl)octanediamide
SMILESO=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H12F12N2O3/c21-15(22,13(35)33-12-8-6-11(7-9-12)10-4-2-1-3-5-10)17(25,26)19(29,30)20(31,32)18(27,28)16(23,24)14(36)34-37/h1-9,37H,(H,33,35)(H,34,36)
InChIKeyOUDVCJKXBXYAJV-UHFFFAOYSA-N
MW556.30 g/mol
LogP5.61
Rot. Bonds9

About 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-hydroxy-N'-(4-phenylphenyl)octanediamide

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-hydroxy-N'-(4-phenylphenyl)octanediamide (PubChem CID 57336561) has the molecular formula C20H12F12N2O3 and a molecular weight of 556.30 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-hydroxy-N'-(4-phenylphenyl)octanediamide.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-hydroxy-N'-(4-phenylphenyl)octanediamide
PubChem CID57336561
Molecular FormulaC20H12F12N2O3
Molecular Weight556.30 g/mol
Exact Mass556.07
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-hydroxy-N'-(4-phenylphenyl)octanediamide
SMILESO=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H12F12N2O3/c21-15(22,13(35)33-12-8-6-11(7-9-12)10-4-2-1-3-5-10)17(25,26)19(29,30)20(31,32)18(27,28)16(23,24)14(36)34-37/h1-9,37H,(H,33,35)(H,34,36)
InChIKeyOUDVCJKXBXYAJV-UHFFFAOYSA-N
XLogP5.61
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.30
LogP ≤ 55.61
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'}

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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'-(4-phenylphenyl)octanediamide?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-hydroxy-N'-(4-phenylphenyl)octanediamide (CID 57336561) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-hydroxy-N'-(4-phenylphenyl)octanediamide.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-hydroxy-N'-(4-phenylphenyl)octanediamide?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-hydroxy-N'-(4-phenylphenyl)octanediamide is O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-hydroxy-N'-(4-phenylphenyl)octanediamide?
The InChIKey is OUDVCJKXBXYAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F12N2O3/c21-15(22,13(35)33-12-8-6-11(7-9-12)10-4-2-1-3-5-10)17(25,26)19(29,30)20(31,32)18(27,28)16(23,24)14(36)34-37/h1-9,37H,(H,33,35)(H,34,36).
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-hydroxy-N'-(4-phenylphenyl)octanediamide?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-hydroxy-N'-(4-phenylphenyl)octanediamide has a molecular weight of 556.30 g/mol, XLogP of 5.61, 9 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'-(4-phenylphenyl)octanediamide is sourced from PubChem (CID 57336561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).