N-(4-anilinophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide

C21H12F16N2O — CID 4120974

IUPACN-(4-anilinophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
SMILESO=C(Nc1ccc(Nc2ccccc2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C21H12F16N2O/c22-13(23)15(24,25)17(28,29)19(32,33)21(36,37)20(34,35)18(30,31)16(26,27)14(40)39-12-8-6-11(7-9-12)38-10-4-2-1-3-5-10/h1-9,13,38H,(H,39,40)
InChIKeyFGXSTWFAIFWUKL-UHFFFAOYSA-N
MW612.31 g/mol
LogP8.08
Rot. Bonds11

About N-(4-anilinophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide

N-(4-anilinophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide (PubChem CID 4120974) has the molecular formula C21H12F16N2O and a molecular weight of 612.31 g/mol. Its IUPAC name is N-(4-anilinophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide.

Molecular Properties

Compound NameN-(4-anilinophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
PubChem CID4120974
Molecular FormulaC21H12F16N2O
Molecular Weight612.31 g/mol
Exact Mass612.07
IUPAC NameN-(4-anilinophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
SMILESO=C(Nc1ccc(Nc2ccccc2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C21H12F16N2O/c22-13(23)15(24,25)17(28,29)19(32,33)21(36,37)20(34,35)18(30,31)16(26,27)14(40)39-12-8-6-11(7-9-12)38-10-4-2-1-3-5-10/h1-9,13,38H,(H,39,40)
InChIKeyFGXSTWFAIFWUKL-UHFFFAOYSA-N
XLogP8.08
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.31
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-phenyldiazenylphenyl)nonanamide
CID 5062321
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-phenylnonanamide
CID 3421010
2,2,3,3,4,4,4-heptafluoro-N-phenylbutanamide
CID 9556
N-(1,3-benzothiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
CID 3513689
butyl 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoylamino)benzoate
CID 4108539
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-phenoxyphenyl)nonanamide
CID 4250486
N-(1H-benzimidazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanamide
CID 4099430
2,2,3,3,4,4,5,5-octafluoro-N-(3-methoxyphenyl)pentanamide
CID 4521751
N-(2-ethyl-6-methylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
CID 5220192
6-chloro-2,2,3,3,4,4,5,5,6,6-decafluoro-N-(4-fluorophenyl)hexanamide
CID 3278706
[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-(phenylcarbamoyloxy)propyl] N-phenylcarbamate
CID 4654305
N-(2-bromo-4-methylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
CID 4250106

Frequently Asked Questions

What is the IUPAC name of N-(4-anilinophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide?
The IUPAC name of N-(4-anilinophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide (CID 4120974) is N-(4-anilinophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide.
What is the SMILES notation for N-(4-anilinophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide?
The canonical SMILES for N-(4-anilinophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide is O=C(Nc1ccc(Nc2ccccc2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of N-(4-anilinophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide?
The InChIKey is FGXSTWFAIFWUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F16N2O/c22-13(23)15(24,25)17(28,29)19(32,33)21(36,37)20(34,35)18(30,31)16(26,27)14(40)39-12-8-6-11(7-9-12)38-10-4-2-1-3-5-10/h1-9,13,38H,(H,39,40).
What are the key properties of N-(4-anilinophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide?
N-(4-anilinophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide has a molecular weight of 612.31 g/mol, XLogP of 8.08, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-anilinophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide is sourced from PubChem (CID 4120974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).