N-[4,8-difluoro-5-(methylamino)-2,6-dinitronaphthalen-1-yl]-2,2,2-trifluoroacetamide;N-[4,8-difluoro-5-(methylamino)naphthalen-1-yl]-2,2,2-trifluoroacetamide

C26H16F10N6O6 — CID 159838646

IUPACN-[4,8-difluoro-5-(methylamino)-2,6-dinitronaphthalen-1-yl]-2,2,2-trifluoroacetamide;N-[4,8-difluoro-5-(methylamino)naphthalen-1-yl]-2,2,2-trifluoroacetamide
SMILESCNc1c([N+](=O)[O-])cc(F)c2c(NC(=O)C(F)(F)F)c([N+](=O)[O-])cc(F)c12.CNc1ccc(F)c2c(NC(=O)C(F)(F)F)ccc(F)c12
InChIInChI=1S/C13H7F5N4O5.C13H9F5N2O/c1-19-10-6(21(24)25)2-5(15)9-8(10)4(14)3-7(22(26)27)11(9)20-12(23)13(16,17)18;1-19-8-4-2-7(15)11-9(5-3-6(14)10(8)11)20-12(21)13(16,17)18/h2-3,19H,1H3,(H,20,23);2-5,19H,1H3,(H,20,21)
InChIKeyNOKBNYUUQRRWOB-UHFFFAOYSA-N
MW698.43 g/mol
LogP7.14
Rot. Bonds6

About N-[4,8-difluoro-5-(methylamino)-2,6-dinitronaphthalen-1-yl]-2,2,2-trifluoroacetamide;N-[4,8-difluoro-5-(methylamino)naphthalen-1-yl]-2,2,2-trifluoroacetamide

N-[4,8-difluoro-5-(methylamino)-2,6-dinitronaphthalen-1-yl]-2,2,2-trifluoroacetamide;N-[4,8-difluoro-5-(methylamino)naphthalen-1-yl]-2,2,2-trifluoroacetamide (PubChem CID 159838646) has the molecular formula C26H16F10N6O6 and a molecular weight of 698.43 g/mol. Its IUPAC name is N-[4,8-difluoro-5-(methylamino)-2,6-dinitronaphthalen-1-yl]-2,2,2-trifluoroacetamide;N-[4,8-difluoro-5-(methylamino)naphthalen-1-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4,8-difluoro-5-(methylamino)-2,6-dinitronaphthalen-1-yl]-2,2,2-trifluoroacetamide;N-[4,8-difluoro-5-(methylamino)naphthalen-1-yl]-2,2,2-trifluoroacetamide
PubChem CID159838646
Molecular FormulaC26H16F10N6O6
Molecular Weight698.43 g/mol
Exact Mass698.10
IUPAC NameN-[4,8-difluoro-5-(methylamino)-2,6-dinitronaphthalen-1-yl]-2,2,2-trifluoroacetamide;N-[4,8-difluoro-5-(methylamino)naphthalen-1-yl]-2,2,2-trifluoroacetamide
SMILESCNc1c([N+](=O)[O-])cc(F)c2c(NC(=O)C(F)(F)F)c([N+](=O)[O-])cc(F)c12.CNc1ccc(F)c2c(NC(=O)C(F)(F)F)ccc(F)c12
InChIInChI=1S/C13H7F5N4O5.C13H9F5N2O/c1-19-10-6(21(24)25)2-5(15)9-8(10)4(14)3-7(22(26)27)11(9)20-12(23)13(16,17)18;1-19-8-4-2-7(15)11-9(5-3-6(14)10(8)11)20-12(21)13(16,17)18/h2-3,19H,1H3,(H,20,23);2-5,19H,1H3,(H,20,21)
InChIKeyNOKBNYUUQRRWOB-UHFFFAOYSA-N
XLogP7.14
TPSA168.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.43
LogP ≤ 57.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4,8-difluoro-5-(methylamino)-2,6-dinitronaphthalen-1-yl]-2,2,2-trifluoroacetamide;N-[4,8-difluoro-5-(methylamino)naphthalen-1-yl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

N-(2,4-difluoro-6-nitrophenyl)-2,2,2-trifluoroacetamide
CID 81313213
N-(5-chloro-4-fluoro-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 2779513
3,5-dinitro-4-[(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 10019069
2,2,2-trifluoro-N-(2-nitro-4-phenyldiazenylphenyl)acetamide
CID 555918
N-(4-ethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 5060247
N-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 110443180
N-(5-chloro-2-methyl-4-nitrophenyl)-2,2,2-trifluoroacetamide
CID 17334923
2,2,2-trifluoro-N-(2-nitro-4-propoxyphenyl)acetamide
CID 110493042
2,2,2-trifluoro-N-[2-nitro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]acetamide
CID 121234879
2,2,2-trifluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 18543314
N-(2-ethyl-3-nitrophenyl)-2,2,2-trifluoroacetamide
CID 141000827
2,2,2-trifluoro-N-(4-hydroxy-2-methyl-3-nitrophenyl)acetamide
CID 15480130

Frequently Asked Questions

What is the IUPAC name of N-[4,8-difluoro-5-(methylamino)-2,6-dinitronaphthalen-1-yl]-2,2,2-trifluoroacetamide;N-[4,8-difluoro-5-(methylamino)naphthalen-1-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4,8-difluoro-5-(methylamino)-2,6-dinitronaphthalen-1-yl]-2,2,2-trifluoroacetamide;N-[4,8-difluoro-5-(methylamino)naphthalen-1-yl]-2,2,2-trifluoroacetamide (CID 159838646) is N-[4,8-difluoro-5-(methylamino)-2,6-dinitronaphthalen-1-yl]-2,2,2-trifluoroacetamide;N-[4,8-difluoro-5-(methylamino)naphthalen-1-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4,8-difluoro-5-(methylamino)-2,6-dinitronaphthalen-1-yl]-2,2,2-trifluoroacetamide;N-[4,8-difluoro-5-(methylamino)naphthalen-1-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4,8-difluoro-5-(methylamino)-2,6-dinitronaphthalen-1-yl]-2,2,2-trifluoroacetamide;N-[4,8-difluoro-5-(methylamino)naphthalen-1-yl]-2,2,2-trifluoroacetamide is CNc1c([N+](=O)[O-])cc(F)c2c(NC(=O)C(F)(F)F)c([N+](=O)[O-])cc(F)c12.CNc1ccc(F)c2c(NC(=O)C(F)(F)F)ccc(F)c12.
What is the InChIKey of N-[4,8-difluoro-5-(methylamino)-2,6-dinitronaphthalen-1-yl]-2,2,2-trifluoroacetamide;N-[4,8-difluoro-5-(methylamino)naphthalen-1-yl]-2,2,2-trifluoroacetamide?
The InChIKey is NOKBNYUUQRRWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F5N4O5.C13H9F5N2O/c1-19-10-6(21(24)25)2-5(15)9-8(10)4(14)3-7(22(26)27)11(9)20-12(23)13(16,17)18;1-19-8-4-2-7(15)11-9(5-3-6(14)10(8)11)20-12(21)13(16,17)18/h2-3,19H,1H3,(H,20,23);2-5,19H,1H3,(H,20,21).
What are the key properties of N-[4,8-difluoro-5-(methylamino)-2,6-dinitronaphthalen-1-yl]-2,2,2-trifluoroacetamide;N-[4,8-difluoro-5-(methylamino)naphthalen-1-yl]-2,2,2-trifluoroacetamide?
N-[4,8-difluoro-5-(methylamino)-2,6-dinitronaphthalen-1-yl]-2,2,2-trifluoroacetamide;N-[4,8-difluoro-5-(methylamino)naphthalen-1-yl]-2,2,2-trifluoroacetamide has a molecular weight of 698.43 g/mol, XLogP of 7.14, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,8-difluoro-5-(methylamino)-2,6-dinitronaphthalen-1-yl]-2,2,2-trifluoroacetamide;N-[4,8-difluoro-5-(methylamino)naphthalen-1-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 159838646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).