N-[(Z)-(3-methoxyphenyl)methylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline

C15H11F3N4O5 — CID 8002574

IUPACN-[(Z)-(3-methoxyphenyl)methylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESCOc1cccc(/C=N\Nc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H11F3N4O5/c1-27-11-4-2-3-9(5-11)8-19-20-14-12(21(23)24)6-10(15(16,17)18)7-13(14)22(25)26/h2-8,20H,1H3/b19-8-
InChIKeyWWYBQZLNTKVSOA-UWVJOHFNSA-N
MW384.27 g/mol
LogP3.98
Rot. Bonds6

About N-[(Z)-(3-methoxyphenyl)methylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline

N-[(Z)-(3-methoxyphenyl)methylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline (PubChem CID 8002574) has the molecular formula C15H11F3N4O5 and a molecular weight of 384.27 g/mol. Its IUPAC name is N-[(Z)-(3-methoxyphenyl)methylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(Z)-(3-methoxyphenyl)methylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline
PubChem CID8002574
Molecular FormulaC15H11F3N4O5
Molecular Weight384.27 g/mol
Exact Mass384.07
IUPAC NameN-[(Z)-(3-methoxyphenyl)methylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESCOc1cccc(/C=N\Nc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H11F3N4O5/c1-27-11-4-2-3-9(5-11)8-19-20-14-12(21(23)24)6-10(15(16,17)18)7-13(14)22(25)26/h2-8,20H,1H3/b19-8-
InChIKeyWWYBQZLNTKVSOA-UWVJOHFNSA-N
XLogP3.98
TPSA119.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-nitro-N-[(3-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 3610108
3,4-dimethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
CID 126332450
[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]urea
CID 56726663
N-[(3-methoxyphenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide
CID 910159
4-methoxy-2-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 135678800
N-[(3,5-dimethoxyphenyl)methylideneamino]-2-nitroaniline
CID 4567165
4-methoxy-N-[(E)-(3-nitrophenyl)methylideneamino]aniline
CID 110509079
4-fluoro-N-[(3-methoxyphenyl)methylideneamino]aniline
CID 3406513
N-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841639
3-nitro-N-[[3-(trifluoromethyl)phenyl]methylideneamino]pyridin-2-amine
CID 2740940
N-[(Z)-(3-methoxyphenyl)methylideneamino]-4-methyl-3-nitrobenzamide
CID 6082995
N-[(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841928

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-methoxyphenyl)methylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(Z)-(3-methoxyphenyl)methylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline (CID 8002574) is N-[(Z)-(3-methoxyphenyl)methylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(Z)-(3-methoxyphenyl)methylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(Z)-(3-methoxyphenyl)methylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline is COc1cccc(/C=N\Nc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c1.
What is the InChIKey of N-[(Z)-(3-methoxyphenyl)methylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline?
The InChIKey is WWYBQZLNTKVSOA-UWVJOHFNSA-N. The full InChI is InChI=1S/C15H11F3N4O5/c1-27-11-4-2-3-9(5-11)8-19-20-14-12(21(23)24)6-10(15(16,17)18)7-13(14)22(25)26/h2-8,20H,1H3/b19-8-.
What are the key properties of N-[(Z)-(3-methoxyphenyl)methylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline?
N-[(Z)-(3-methoxyphenyl)methylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline has a molecular weight of 384.27 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-methoxyphenyl)methylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 8002574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).