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

C15H5ClF16N2O3 — CID 4058445

IUPACN-(2-chloro-5-nitrophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1Cl)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/C15H5ClF16N2O3/c16-5-2-1-4(34(36)37)3-6(5)33-8(35)10(21,22)12(25,26)14(29,30)15(31,32)13(27,28)11(23,24)9(19,20)7(17)18/h1-3,7H,(H,33,35)
InChIKeyFUJYIGXISJVGJJ-UHFFFAOYSA-N
MW600.64 g/mol
LogP6.90
Rot. Bonds10

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

N-(2-chloro-5-nitrophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide (PubChem CID 4058445) has the molecular formula C15H5ClF16N2O3 and a molecular weight of 600.64 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
PubChem CID4058445
Molecular FormulaC15H5ClF16N2O3
Molecular Weight600.64 g/mol
Exact Mass599.97
IUPAC NameN-(2-chloro-5-nitrophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1Cl)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/C15H5ClF16N2O3/c16-5-2-1-4(34(36)37)3-6(5)33-8(35)10(21,22)12(25,26)14(29,30)15(31,32)13(27,28)11(23,24)9(19,20)7(17)18/h1-3,7H,(H,33,35)
InChIKeyFUJYIGXISJVGJJ-UHFFFAOYSA-N
XLogP6.90
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.64
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide
CID 3519654
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(2-methoxy-4-nitrophenyl)heptanamide
CID 5172635
N-(2-chloro-4-nitrophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentanamide
CID 3632427
N-(2,4-dinitrophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
CID 2748511
1-(2-chloro-5-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 116655175
2-amino-N-(2-chloro-5-nitrophenyl)-2-methylbutanamide
CID 79797811
N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide
CID 5123869
N'-(2-chloro-5-nitrophenyl)-N-(2-fluorophenyl)oxamide
CID 108513456
(2R)-2-amino-N-(2-chloro-5-nitrophenyl)propanamide
CID 78972381
N-(2-chloro-5-nitrophenyl)-2,3,4,5,6-pentafluorobenzamide
CID 3483393
N-(2-chloro-5-nitrophenyl)-N'-(2,5-difluorophenyl)oxamide
CID 108513618
2-amino-N-(2-chloro-5-nitrophenyl)-2-methylpentanamide
CID 60846513

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide (CID 4058445) is N-(2-chloro-5-nitrophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide is O=C(Nc1cc([N+](=O)[O-])ccc1Cl)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-(2-chloro-5-nitrophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide?
The InChIKey is FUJYIGXISJVGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5ClF16N2O3/c16-5-2-1-4(34(36)37)3-6(5)33-8(35)10(21,22)12(25,26)14(29,30)15(31,32)13(27,28)11(23,24)9(19,20)7(17)18/h1-3,7H,(H,33,35).
What are the key properties of N-(2-chloro-5-nitrophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide?
N-(2-chloro-5-nitrophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide has a molecular weight of 600.64 g/mol, XLogP of 6.90, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide is sourced from PubChem (CID 4058445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).