2-nitro-N-[(3-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline

C14H9F3N4O4 — CID 3610108

IUPAC2-nitro-N-[(3-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cccc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H9F3N4O4/c15-14(16,17)10-4-5-12(13(7-10)21(24)25)19-18-8-9-2-1-3-11(6-9)20(22)23/h1-8,19H
InChIKeyNJODJTOSZVDVHA-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.97
Rot. Bonds5

About 2-nitro-N-[(3-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline

2-nitro-N-[(3-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline (PubChem CID 3610108) has the molecular formula C14H9F3N4O4 and a molecular weight of 354.24 g/mol. Its IUPAC name is 2-nitro-N-[(3-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-nitro-N-[(3-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline
PubChem CID3610108
Molecular FormulaC14H9F3N4O4
Molecular Weight354.24 g/mol
Exact Mass354.06
IUPAC Name2-nitro-N-[(3-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cccc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H9F3N4O4/c15-14(16,17)10-4-5-12(13(7-10)21(24)25)19-18-8-9-2-1-3-11(6-9)20(22)23/h1-8,19H
InChIKeyNJODJTOSZVDVHA-UHFFFAOYSA-N
XLogP3.97
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 135799228
N-[(Z)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126101338
4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]benzoic acid
CID 6272901
2-nitro-N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-4-(trifluoromethyl)aniline
CID 6241015
N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126111745
2-nitro-4-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 5165965
N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 173369416
2-nitro-N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-(trifluoromethyl)aniline
CID 50853703
2-nitro-N-[(Z)-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-(trifluoromethyl)aniline
CID 126105314
N-[(4-butoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 3924032
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-2,4-dinitroaniline
CID 9016180
N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 7832414

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[(3-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline?
The IUPAC name of 2-nitro-N-[(3-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline (CID 3610108) is 2-nitro-N-[(3-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-nitro-N-[(3-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-nitro-N-[(3-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cccc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1.
What is the InChIKey of 2-nitro-N-[(3-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline?
The InChIKey is NJODJTOSZVDVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4O4/c15-14(16,17)10-4-5-12(13(7-10)21(24)25)19-18-8-9-2-1-3-11(6-9)20(22)23/h1-8,19H.
What are the key properties of 2-nitro-N-[(3-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline?
2-nitro-N-[(3-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline has a molecular weight of 354.24 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[(3-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 3610108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).