N-[(E)-1-(4-fluorophenyl)ethylideneamino]-2,4-dinitroaniline

C28H22F2N8O8 — CID 139082946

IUPACN-[(E)-1-(4-fluorophenyl)ethylideneamino]-2,4-dinitroaniline
SMILESC/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(F)cc1.C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/2C14H11FN4O4/c2*1-9(10-2-4-11(15)5-3-10)16-17-13-7-6-12(18(20)21)8-14(13)19(22)23/h2*2-8,17H,1H3/b2*16-9+
InChIKeyHZDMVAYATZHPPL-PKZWEOMDSA-N
MW636.53 g/mol
LogP6.96
Rot. Bonds10

About N-[(E)-1-(4-fluorophenyl)ethylideneamino]-2,4-dinitroaniline

N-[(E)-1-(4-fluorophenyl)ethylideneamino]-2,4-dinitroaniline (PubChem CID 139082946) has the molecular formula C28H22F2N8O8 and a molecular weight of 636.53 g/mol. Its IUPAC name is N-[(E)-1-(4-fluorophenyl)ethylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-1-(4-fluorophenyl)ethylideneamino]-2,4-dinitroaniline
PubChem CID139082946
Molecular FormulaC28H22F2N8O8
Molecular Weight636.53 g/mol
Exact Mass636.15
IUPAC NameN-[(E)-1-(4-fluorophenyl)ethylideneamino]-2,4-dinitroaniline
SMILESC/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(F)cc1.C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/2C14H11FN4O4/c2*1-9(10-2-4-11(15)5-3-10)16-17-13-7-6-12(18(20)21)8-14(13)19(22)23/h2*2-8,17H,1H3/b2*16-9+
InChIKeyHZDMVAYATZHPPL-PKZWEOMDSA-N
XLogP6.96
TPSA221.34 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.53
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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'}

Analyze N-[(E)-1-(4-fluorophenyl)ethylideneamino]-2,4-dinitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2,4-dinitroaniline
CID 6138465
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-2,4-dinitroaniline
CID 6154139
N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2,4-dinitroaniline
CID 3493756
N-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-2,4-dinitroaniline
CID 5035188
(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylbutan-2-ol
CID 13440229
(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675
N-[(E)-[(6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]heptan-2-ylidene]amino]-2,4-dinitroaniline
CID 21233704
4-[C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]phenol
CID 3257708
2-[(Z)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135965768
N'-(2,4-dinitrophenyl)-4-fluorobenzohydrazide
CID 4507199
N-[bis(dimethoxyphosphoryl)methylideneamino]-2,4-dinitroaniline
CID 10455130

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-fluorophenyl)ethylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-1-(4-fluorophenyl)ethylideneamino]-2,4-dinitroaniline (CID 139082946) is N-[(E)-1-(4-fluorophenyl)ethylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-1-(4-fluorophenyl)ethylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-1-(4-fluorophenyl)ethylideneamino]-2,4-dinitroaniline is C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(F)cc1.C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(F)cc1.
What is the InChIKey of N-[(E)-1-(4-fluorophenyl)ethylideneamino]-2,4-dinitroaniline?
The InChIKey is HZDMVAYATZHPPL-PKZWEOMDSA-N. The full InChI is InChI=1S/2C14H11FN4O4/c2*1-9(10-2-4-11(15)5-3-10)16-17-13-7-6-12(18(20)21)8-14(13)19(22)23/h2*2-8,17H,1H3/b2*16-9+.
What are the key properties of N-[(E)-1-(4-fluorophenyl)ethylideneamino]-2,4-dinitroaniline?
N-[(E)-1-(4-fluorophenyl)ethylideneamino]-2,4-dinitroaniline has a molecular weight of 636.53 g/mol, XLogP of 6.96, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-fluorophenyl)ethylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 139082946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).