8-(4-cyanoanilino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoic acid

C15H6F12N2O3 — CID 123417730

IUPAC8-(4-cyanoanilino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoic acid
SMILESN#Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)cc1
InChIInChI=1S/C15H6F12N2O3/c16-10(17,8(30)29-7-3-1-6(5-28)2-4-7)12(20,21)14(24,25)15(26,27)13(22,23)11(18,19)9(31)32/h1-4H,(H,29,30)(H,31,32)
InChIKeyFQBVCDGNLNVVDZ-UHFFFAOYSA-N
MW490.20 g/mol
LogP4.39
Rot. Bonds8

About 8-(4-cyanoanilino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoic acid

8-(4-cyanoanilino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoic acid (PubChem CID 123417730) has the molecular formula C15H6F12N2O3 and a molecular weight of 490.20 g/mol. Its IUPAC name is 8-(4-cyanoanilino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoic acid.

Molecular Properties

Compound Name8-(4-cyanoanilino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoic acid
PubChem CID123417730
Molecular FormulaC15H6F12N2O3
Molecular Weight490.20 g/mol
Exact Mass490.02
IUPAC Name8-(4-cyanoanilino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoic acid
SMILESN#Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)cc1
InChIInChI=1S/C15H6F12N2O3/c16-10(17,8(30)29-7-3-1-6(5-28)2-4-7)12(20,21)14(24,25)15(26,27)13(22,23)11(18,19)9(31)32/h1-4H,(H,29,30)(H,31,32)
InChIKeyFQBVCDGNLNVVDZ-UHFFFAOYSA-N
XLogP4.39
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.20
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyanophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
CID 3376836
benzyl 8-(4-cyanoanilino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoate
CID 57336557
N-(4-cyanophenyl)-2,2-difluoropropanamide
CID 142563454
N-(4-cyanophenyl)-2,2-dimethylpropanamide
CID 4927441
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-phenylnonanamide
CID 3421010
N-[4-(cyanomethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide
CID 14253808
N-(4-cyanophenyl)-2-hydroxyprop-2-enamide
CID 141009909
6-chloro-2,2,3,3,4,4,5,5,6,6-decafluoro-N-(4-fluorophenyl)hexanamide
CID 3278706
N-(4-cyanophenyl)-2,2-difluoropropanamide;N-(4-cyanophenyl)formamide;ethane
CID 142563453
N-(4-acetylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
CID 2748500
2,2,3,3,4,4,4-heptafluoro-N-phenylbutanamide
CID 9556
N-(4-acetylphenyl)-9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
CID 3667444

Frequently Asked Questions

What is the IUPAC name of 8-(4-cyanoanilino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoic acid?
The IUPAC name of 8-(4-cyanoanilino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoic acid (CID 123417730) is 8-(4-cyanoanilino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoic acid.
What is the SMILES notation for 8-(4-cyanoanilino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoic acid?
The canonical SMILES for 8-(4-cyanoanilino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoic acid is N#Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)cc1.
What is the InChIKey of 8-(4-cyanoanilino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoic acid?
The InChIKey is FQBVCDGNLNVVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6F12N2O3/c16-10(17,8(30)29-7-3-1-6(5-28)2-4-7)12(20,21)14(24,25)15(26,27)13(22,23)11(18,19)9(31)32/h1-4H,(H,29,30)(H,31,32).
What are the key properties of 8-(4-cyanoanilino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoic acid?
8-(4-cyanoanilino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoic acid has a molecular weight of 490.20 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-cyanoanilino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoic acid is sourced from PubChem (CID 123417730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).