N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline

C9H8F3N3O2 — CID 173369416

IUPACN-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESC/C=N/Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8F3N3O2/c1-2-13-14-7-4-3-6(9(10,11)12)5-8(7)15(16)17/h2-5,14H,1H3/b13-2+
InChIKeyWNPJTPGJVSGABN-XNJYKOPJSA-N
MW247.18 g/mol
LogP3.03
Rot. Bonds3

About N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline

N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 173369416) has the molecular formula C9H8F3N3O2 and a molecular weight of 247.18 g/mol. Its IUPAC name is N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID173369416
Molecular FormulaC9H8F3N3O2
Molecular Weight247.18 g/mol
Exact Mass247.06
IUPAC NameN-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESC/C=N/Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8F3N3O2/c1-2-13-14-7-4-3-6(9(10,11)12)5-8(7)15(16)17/h2-5,14H,1H3/b13-2+
InChIKeyWNPJTPGJVSGABN-XNJYKOPJSA-N
XLogP3.03
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.18
LogP ≤ 53.03
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

4-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 135799228
2-nitro-4-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 5165965
2-nitro-N-[(3-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 3610108
4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]benzoic acid
CID 6272901
N-[(Z)-3-methylbutan-2-ylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 6084867
2-nitro-N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-(trifluoromethyl)aniline
CID 50853703
N-[(4-butoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 3924032
4-methoxy-2-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 135678800
N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126111855
2,4-dibromo-6-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 137129344
4-chloro-2-nitro-6-[[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 3298245
2-nitro-N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-4-(trifluoromethyl)aniline
CID 6241015

Frequently Asked Questions

What is the IUPAC name of N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline (CID 173369416) is N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline is C/C=N/Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is WNPJTPGJVSGABN-XNJYKOPJSA-N. The full InChI is InChI=1S/C9H8F3N3O2/c1-2-13-14-7-4-3-6(9(10,11)12)5-8(7)15(16)17/h2-5,14H,1H3/b13-2+.
What are the key properties of N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 247.18 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 173369416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).