N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline

C16H12F5N3O3 — CID 3949220

IUPACN-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCC(=NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(OC(F)F)cc1
InChIInChI=1S/C16H12F5N3O3/c1-9(10-2-5-12(6-3-10)27-15(17)18)22-23-13-7-4-11(16(19,20)21)8-14(13)24(25)26/h2-8,15,23H,1H3
InChIKeyZJICWXPTVRBLRT-UHFFFAOYSA-N
MW389.28 g/mol
LogP5.05
Rot. Bonds6

About N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline

N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 3949220) has the molecular formula C16H12F5N3O3 and a molecular weight of 389.28 g/mol. Its IUPAC name is N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID3949220
Molecular FormulaC16H12F5N3O3
Molecular Weight389.28 g/mol
Exact Mass389.08
IUPAC NameN-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCC(=NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(OC(F)F)cc1
InChIInChI=1S/C16H12F5N3O3/c1-9(10-2-5-12(6-3-10)27-15(17)18)22-23-13-7-4-11(16(19,20)21)8-14(13)24(25)26/h2-8,15,23H,1H3
InChIKeyZJICWXPTVRBLRT-UHFFFAOYSA-N
XLogP5.05
TPSA76.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.28
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]phenol
CID 3257708
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 6007515
4-[(2Z)-2-[1-[4-(difluoromethoxy)phenyl]ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6071909
N-[(Z)-3-methylbutan-2-ylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 6084867
4-[(E)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]benzene-1,3-diol
CID 135612558
5-[(Z)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]thiophene-2-carboxylate
CID 8826155
N-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 18269247
4-[N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol
CID 4083422
2-[2-[1-[4-(difluoromethoxy)phenyl]ethylidene]hydrazinyl]-N,N-diethyl-5-nitrobenzenesulfonamide
CID 3976552
N-[(E)-1-(4-fluorophenyl)ethylideneamino]-2,4-dinitroaniline
CID 139082946
methyl (2Z)-2-cyano-2-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 138395566
N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 173369416

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline (CID 3949220) is N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline is CC(=NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(OC(F)F)cc1.
What is the InChIKey of N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is ZJICWXPTVRBLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F5N3O3/c1-9(10-2-5-12(6-3-10)27-15(17)18)22-23-13-7-4-11(16(19,20)21)8-14(13)24(25)26/h2-8,15,23H,1H3.
What are the key properties of N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 389.28 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 3949220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).