N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

C21H14F3N5O8 — CID 126111745

IUPACN-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C21H14F3N5O8/c1-36-20-8-12(11-25-26-15-5-3-13(21(22,23)24)9-16(15)28(32)33)2-6-19(20)37-18-7-4-14(27(30)31)10-17(18)29(34)35/h2-11,26H,1H3/b25-11-
InChIKeyNHNRBQFEQGRVRM-GATIEOLUSA-N
MW521.36 g/mol
LogP5.68
Rot. Bonds9

About N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 126111745) has the molecular formula C21H14F3N5O8 and a molecular weight of 521.36 g/mol. Its IUPAC name is N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID126111745
Molecular FormulaC21H14F3N5O8
Molecular Weight521.36 g/mol
Exact Mass521.08
IUPAC NameN-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C21H14F3N5O8/c1-36-20-8-12(11-25-26-15-5-3-13(21(22,23)24)9-16(15)28(32)33)2-6-19(20)37-18-7-4-14(27(30)31)10-17(18)29(34)35/h2-11,26H,1H3/b25-11-
InChIKeyNHNRBQFEQGRVRM-GATIEOLUSA-N
XLogP5.68
TPSA172.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.36
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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

N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 7832414
N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]aniline
CID 169383316
[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 4506105
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126112806
2-nitro-N-[(3-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 3610108
4-[[2-methoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126115288
N-[(Z)-(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2,4-dinitroaniline
CID 6264604
4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,6-dimethoxyphenol
CID 3525992
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-methoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]ethanone
CID 26058782
N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126111855
N-(4-ethylphenyl)-1-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine
CID 126216857
N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 3381074

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (CID 126111745) is N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is COc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is NHNRBQFEQGRVRM-GATIEOLUSA-N. The full InChI is InChI=1S/C21H14F3N5O8/c1-36-20-8-12(11-25-26-15-5-3-13(21(22,23)24)9-16(15)28(32)33)2-6-19(20)37-18-7-4-14(27(30)31)10-17(18)29(34)35/h2-11,26H,1H3/b25-11-.
What are the key properties of N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 521.36 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 126111745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).