N-(4-cyanophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide

C16H5F17N2O — CID 3376836

IUPACN-(4-cyanophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
SMILESN#Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C16H5F17N2O/c17-9(18,8(36)35-7-3-1-6(5-34)2-4-7)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-4H,(H,35,36)
InChIKeyBRYJDVSAFGBNJG-UHFFFAOYSA-N
MW564.20 g/mol
LogP6.51
Rot. Bonds8

About N-(4-cyanophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide

N-(4-cyanophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide (PubChem CID 3376836) has the molecular formula C16H5F17N2O and a molecular weight of 564.20 g/mol. Its IUPAC name is N-(4-cyanophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
PubChem CID3376836
Molecular FormulaC16H5F17N2O
Molecular Weight564.20 g/mol
Exact Mass564.01
IUPAC NameN-(4-cyanophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
SMILESN#Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C16H5F17N2O/c17-9(18,8(36)35-7-3-1-6(5-34)2-4-7)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-4H,(H,35,36)
InChIKeyBRYJDVSAFGBNJG-UHFFFAOYSA-N
XLogP6.51
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.20
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-(4-cyanoanilino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoic acid
CID 123417730
N-[4-(cyanomethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide
CID 14253808
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-phenylnonanamide
CID 3421010
benzyl 8-(4-cyanoanilino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoate
CID 57336557
N-(4-acetylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
CID 2748500
N-(4-cyanophenyl)-2,2-difluoropropanamide
CID 142563454
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-methoxyphenyl)nonanamide
CID 5048807
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-(4-phenoxyphenyl)nonanamide
CID 4250486
2,2,3,3,4,4,4-heptafluoro-N-[4-(trifluoromethyl)phenyl]butanamide
CID 17071374
2,2,3,3,4,4,4-heptafluoro-N-phenylbutanamide
CID 9556
N-(2-bromo-4-cyanophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide
CID 15402157

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide?
The IUPAC name of N-(4-cyanophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide (CID 3376836) is N-(4-cyanophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide.
What is the SMILES notation for N-(4-cyanophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide?
The canonical SMILES for N-(4-cyanophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide is N#Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of N-(4-cyanophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide?
The InChIKey is BRYJDVSAFGBNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H5F17N2O/c17-9(18,8(36)35-7-3-1-6(5-34)2-4-7)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-4H,(H,35,36).
What are the key properties of N-(4-cyanophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide?
N-(4-cyanophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide has a molecular weight of 564.20 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide is sourced from PubChem (CID 3376836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).