N-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-2-nitro-4-(trifluoromethyl)aniline

C18H18F3N3O4 — CID 18269247

IUPACN-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCC/C(=N\Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H18F3N3O4/c1-4-13(11-5-8-16(27-2)17(9-11)28-3)22-23-14-7-6-12(18(19,20)21)10-15(14)24(25)26/h5-10,23H,4H2,1-3H3/b22-13+
InChIKeyWIFQPOFDFYEKGP-LPYMAVHISA-N
MW397.35 g/mol
LogP4.86
Rot. Bonds7

About N-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-2-nitro-4-(trifluoromethyl)aniline

N-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 18269247) has the molecular formula C18H18F3N3O4 and a molecular weight of 397.35 g/mol. Its IUPAC name is N-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID18269247
Molecular FormulaC18H18F3N3O4
Molecular Weight397.35 g/mol
Exact Mass397.12
IUPAC NameN-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCC/C(=N\Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H18F3N3O4/c1-4-13(11-5-8-16(27-2)17(9-11)28-3)22-23-14-7-6-12(18(19,20)21)10-15(14)24(25)26/h5-10,23H,4H2,1-3H3/b22-13+
InChIKeyWIFQPOFDFYEKGP-LPYMAVHISA-N
XLogP4.86
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 54.86
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-[2-[1-(3,4-dimethoxyphenyl)propylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 3701494
3,4-dimethoxy-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29409295
N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 7832414
4-[[2-methoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126115288
4-[C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]phenol
CID 3257708
N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 3949220
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 6007515
N-[(Z)-3-methylbutan-2-ylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 6084867
3-(3,4-dimethoxyphenyl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]propanehydrazide
CID 29408778
methyl (2Z)-2-cyano-2-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 138395566
2-(2-methoxyphenoxy)-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide
CID 29409274
N-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 18266925

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-2-nitro-4-(trifluoromethyl)aniline (CID 18269247) is N-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-2-nitro-4-(trifluoromethyl)aniline is CC/C(=N\Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(OC)c(OC)c1.
What is the InChIKey of N-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is WIFQPOFDFYEKGP-LPYMAVHISA-N. The full InChI is InChI=1S/C18H18F3N3O4/c1-4-13(11-5-8-16(27-2)17(9-11)28-3)22-23-14-7-6-12(18(19,20)21)10-15(14)24(25)26/h5-10,23H,4H2,1-3H3/b22-13+.
What are the key properties of N-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
N-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 397.35 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 18269247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).