N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2,3,4,5,6-pentafluoroaniline

C19H9F5N4O5 — CID 6257662

IUPACN-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2,3,4,5,6-pentafluoroaniline
SMILESO=[N+]([O-])c1ccc(Oc2cccc(/C=N\Nc3c(F)c(F)c(F)c(F)c3F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H9F5N4O5/c20-14-15(21)17(23)19(18(24)16(14)22)26-25-8-9-2-1-3-11(6-9)33-13-5-4-10(27(29)30)7-12(13)28(31)32/h1-8,26H/b25-8-
InChIKeyBLIZNDVFJGSLLX-JAHAZDFLSA-N
MW468.29 g/mol
LogP5.44
Rot. Bonds7

About N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2,3,4,5,6-pentafluoroaniline

N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2,3,4,5,6-pentafluoroaniline (PubChem CID 6257662) has the molecular formula C19H9F5N4O5 and a molecular weight of 468.29 g/mol. Its IUPAC name is N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2,3,4,5,6-pentafluoroaniline.

Molecular Properties

Compound NameN-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2,3,4,5,6-pentafluoroaniline
PubChem CID6257662
Molecular FormulaC19H9F5N4O5
Molecular Weight468.29 g/mol
Exact Mass468.05
IUPAC NameN-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2,3,4,5,6-pentafluoroaniline
SMILESO=[N+]([O-])c1ccc(Oc2cccc(/C=N\Nc3c(F)c(F)c(F)c(F)c3F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H9F5N4O5/c20-14-15(21)17(23)19(18(24)16(14)22)26-25-8-9-2-1-3-11(6-9)33-13-5-4-10(27(29)30)7-12(13)28(31)32/h1-8,26H/b25-8-
InChIKeyBLIZNDVFJGSLLX-JAHAZDFLSA-N
XLogP5.44
TPSA119.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.29
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627399
2-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]guanidine
CID 168592206
4-bromo-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]benzamide
CID 2250273
N-[(Z)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline
CID 6245798
4-N-[(E)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-N,2-N-diethyl-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 171981507
2-chloro-N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methylbenzamide
CID 41339746
dimethyl 2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]propanedioate
CID 126090868
N-[2-[(2Z)-2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 6079817
N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-(2-methoxyanilino)acetamide
CID 27877625
2,4-dinitro-1-(3-propan-2-ylphenoxy)benzene
CID 9108889
N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]aniline
CID 169383316
[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]urea
CID 56726663

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2,3,4,5,6-pentafluoroaniline?
The IUPAC name of N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2,3,4,5,6-pentafluoroaniline (CID 6257662) is N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2,3,4,5,6-pentafluoroaniline.
What is the SMILES notation for N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2,3,4,5,6-pentafluoroaniline?
The canonical SMILES for N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2,3,4,5,6-pentafluoroaniline is O=[N+]([O-])c1ccc(Oc2cccc(/C=N\Nc3c(F)c(F)c(F)c(F)c3F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2,3,4,5,6-pentafluoroaniline?
The InChIKey is BLIZNDVFJGSLLX-JAHAZDFLSA-N. The full InChI is InChI=1S/C19H9F5N4O5/c20-14-15(21)17(23)19(18(24)16(14)22)26-25-8-9-2-1-3-11(6-9)33-13-5-4-10(27(29)30)7-12(13)28(31)32/h1-8,26H/b25-8-.
What are the key properties of N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2,3,4,5,6-pentafluoroaniline?
N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2,3,4,5,6-pentafluoroaniline has a molecular weight of 468.29 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2,3,4,5,6-pentafluoroaniline is sourced from PubChem (CID 6257662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).