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

C15H4F17N3O5 — CID 2748511

IUPACN-(2,4-dinitrophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[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
InChIInChI=1S/C15H4F17N3O5/c16-8(17,7(36)33-5-2-1-4(34(37)38)3-6(5)35(39)40)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h1-3H,(H,33,36)
InChIKeyIJLTWOAZOZIECR-UHFFFAOYSA-N
MW629.18 g/mol
LogP6.45
Rot. Bonds10

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

N-(2,4-dinitrophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide (PubChem CID 2748511) has the molecular formula C15H4F17N3O5 and a molecular weight of 629.18 g/mol. Its IUPAC name is N-(2,4-dinitrophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide.

Molecular Properties

Compound NameN-(2,4-dinitrophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
PubChem CID2748511
Molecular FormulaC15H4F17N3O5
Molecular Weight629.18 g/mol
Exact Mass628.99
IUPAC NameN-(2,4-dinitrophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[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
InChIInChI=1S/C15H4F17N3O5/c16-8(17,7(36)33-5-2-1-4(34(37)38)3-6(5)35(39)40)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h1-3H,(H,33,36)
InChIKeyIJLTWOAZOZIECR-UHFFFAOYSA-N
XLogP6.45
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.18
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-chloro-4-nitrophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentanamide
CID 3632427
2,2,3,3,4,4,5,5,5-nonafluoro-N-(4-methoxy-2-nitrophenyl)pentanamide
CID 4102535
2,2,3,3,4,4,5,5,5-nonafluoro-N-[4-nitro-3-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)phenyl]pentanamide
CID 4092045
N-(2-bromo-4-nitrophenyl)-2,2,3,3,3-pentafluoropropanamide
CID 15402155
(2,4-dinitrophenyl)carbamic acid
CID 154114547
N,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide
CID 3519654
N-(2-chloro-5-nitrophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
CID 4058445
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(2-methoxy-4-nitrophenyl)heptanamide
CID 5172635
methyl 2-(2,4-dinitroanilino)-2-oxoacetate
CID 5251417
1-(2,4-dinitrophenyl)-3-nitrourea
CID 12548690
2,2,3,3,4,4,5,5,5-nonafluoro-N-[2-methyl-4-[3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)phenyl]phenyl]pentanamide
CID 4152473
N-(2-bromo-4-nitrophenyl)-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide
CID 22163192

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dinitrophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide?
The IUPAC name of N-(2,4-dinitrophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide (CID 2748511) is N-(2,4-dinitrophenyl)-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-(2,4-dinitrophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide?
The canonical SMILES for N-(2,4-dinitrophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide is O=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[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.
What is the InChIKey of N-(2,4-dinitrophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide?
The InChIKey is IJLTWOAZOZIECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H4F17N3O5/c16-8(17,7(36)33-5-2-1-4(34(37)38)3-6(5)35(39)40)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h1-3H,(H,33,36).
What are the key properties of N-(2,4-dinitrophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide?
N-(2,4-dinitrophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide has a molecular weight of 629.18 g/mol, XLogP of 6.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dinitrophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide is sourced from PubChem (CID 2748511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).