3-nitro-N-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]aniline

C15H12F3N3O2 — CID 46566982

IUPAC3-nitro-N-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]aniline
SMILESC/C(=N\Nc1cccc([N+](=O)[O-])c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H12F3N3O2/c1-10(11-4-2-5-12(8-11)15(16,17)18)19-20-13-6-3-7-14(9-13)21(22)23/h2-9,20H,1H3/b19-10+
InChIKeyQMSZZJMIJBVEOT-VXLYETTFSA-N
MW323.27 g/mol
LogP4.45
Rot. Bonds4

About 3-nitro-N-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]aniline

3-nitro-N-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]aniline (PubChem CID 46566982) has the molecular formula C15H12F3N3O2 and a molecular weight of 323.27 g/mol. Its IUPAC name is 3-nitro-N-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]aniline.

Molecular Properties

Compound Name3-nitro-N-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]aniline
PubChem CID46566982
Molecular FormulaC15H12F3N3O2
Molecular Weight323.27 g/mol
Exact Mass323.09
IUPAC Name3-nitro-N-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]aniline
SMILESC/C(=N\Nc1cccc([N+](=O)[O-])c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H12F3N3O2/c1-10(11-4-2-5-12(8-11)15(16,17)18)19-20-13-6-3-7-14(9-13)21(22)23/h2-9,20H,1H3/b19-10+
InChIKeyQMSZZJMIJBVEOT-VXLYETTFSA-N
XLogP4.45
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-1-(3,4-difluorophenyl)ethylideneamino]-3-nitroaniline
CID 9077213
4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzoic acid
CID 3974625
4-[(2Z)-2-[1-[3-(trifluoromethyl)phenyl]ethylidene]hydrazinyl]benzoic acid
CID 6083934
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitroaniline
CID 6079372
4-[(Z)-C-methyl-N-(3-nitroanilino)carbonimidoyl]-N-propylbenzenesulfonamide
CID 9077260
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
1-methyl-3-nitrobenzene;3-(trifluoromethyl)benzamide
CID 174838566
N-[1-(furan-2-yl)ethylideneamino]-3-nitroaniline
CID 3873452
methane;1-nitro-3-(trifluoromethyl)benzene;N-[3-(trifluoromethyl)phenyl]hydroxylamine
CID 158456417
3-nitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline
CID 4638584
1-[4-[(Z)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenyl]pyrrolidin-2-one
CID 8973239
3-nitro-N-[(Z)-1-phenylpropylideneamino]aniline
CID 9077469

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]aniline?
The IUPAC name of 3-nitro-N-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]aniline (CID 46566982) is 3-nitro-N-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]aniline.
What is the SMILES notation for 3-nitro-N-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]aniline?
The canonical SMILES for 3-nitro-N-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]aniline is C/C(=N\Nc1cccc([N+](=O)[O-])c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-nitro-N-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]aniline?
The InChIKey is QMSZZJMIJBVEOT-VXLYETTFSA-N. The full InChI is InChI=1S/C15H12F3N3O2/c1-10(11-4-2-5-12(8-11)15(16,17)18)19-20-13-6-3-7-14(9-13)21(22)23/h2-9,20H,1H3/b19-10+.
What are the key properties of 3-nitro-N-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]aniline?
3-nitro-N-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]aniline has a molecular weight of 323.27 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]aniline is sourced from PubChem (CID 46566982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).