N-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline

C17H11F3N4O5 — CID 6296979

IUPACN-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESC/C(=N/Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])c1cc2ccccc2o1
InChIInChI=1S/C17H11F3N4O5/c1-9(15-6-10-4-2-3-5-14(10)29-15)21-22-16-12(23(25)26)7-11(17(18,19)20)8-13(16)24(27)28/h2-8,22H,1H3/b21-9-
InChIKeyPLWPFDMJRLXBMD-NKVSQWTQSA-N
MW408.29 g/mol
LogP5.10
Rot. Bonds5

About N-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline

N-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline (PubChem CID 6296979) has the molecular formula C17H11F3N4O5 and a molecular weight of 408.29 g/mol. Its IUPAC name is N-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline
PubChem CID6296979
Molecular FormulaC17H11F3N4O5
Molecular Weight408.29 g/mol
Exact Mass408.07
IUPAC NameN-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESC/C(=N/Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])c1cc2ccccc2o1
InChIInChI=1S/C17H11F3N4O5/c1-9(15-6-10-4-2-3-5-14(10)29-15)21-22-16-12(23(25)26)7-11(17(18,19)20)8-13(16)24(27)28/h2-8,22H,1H3/b21-9-
InChIKeyPLWPFDMJRLXBMD-NKVSQWTQSA-N
XLogP5.10
TPSA123.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.29
LogP ≤ 55.10
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

4-[N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol
CID 4083422
2,6-dinitro-N-[(Z)-pentan-2-ylideneamino]-4-(trifluoromethyl)aniline
CID 9012399
2,6-dinitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]-4-(trifluoromethyl)aniline
CID 4598117
N-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 9013735
N-[1-(1-benzofuran-2-yl)ethylideneamino]-4-fluorobenzamide
CID 3509518
5-[2-[1-(1-benzofuran-2-yl)ethylidene]hydrazinyl]-2-chlorobenzoic acid
CID 4181543
2-[(E)-4,4,4-trifluorobut-2-en-2-yl]-1-benzofuran
CID 134858852
4-[(E)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]benzene-1,3-diol
CID 135612558
4-[C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]phenol
CID 3257708
N-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 22776431
N-[4-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 17018305
N-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 134828491

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline (CID 6296979) is N-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline is C/C(=N/Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])c1cc2ccccc2o1.
What is the InChIKey of N-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline?
The InChIKey is PLWPFDMJRLXBMD-NKVSQWTQSA-N. The full InChI is InChI=1S/C17H11F3N4O5/c1-9(15-6-10-4-2-3-5-14(10)29-15)21-22-16-12(23(25)26)7-11(17(18,19)20)8-13(16)24(27)28/h2-8,22H,1H3/b21-9-.
What are the key properties of N-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline?
N-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline has a molecular weight of 408.29 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 6296979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).