N-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)aniline

C17H16F3N3O4 — CID 110841650

IUPACN-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)aniline
SMILESCCOc1cc(C=NNc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C17H16F3N3O4/c1-3-27-15-8-11(7-14(23(24)25)16(15)26-2)10-21-22-13-6-4-5-12(9-13)17(18,19)20/h4-10,22H,3H2,1-2H3
InChIKeyLIKUCYSSPKHFJE-UHFFFAOYSA-N
MW383.33 g/mol
LogP4.47
Rot. Bonds7

About N-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)aniline

N-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)aniline (PubChem CID 110841650) has the molecular formula C17H16F3N3O4 and a molecular weight of 383.33 g/mol. Its IUPAC name is N-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)aniline
PubChem CID110841650
Molecular FormulaC17H16F3N3O4
Molecular Weight383.33 g/mol
Exact Mass383.11
IUPAC NameN-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)aniline
SMILESCCOc1cc(C=NNc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C17H16F3N3O4/c1-3-27-15-8-11(7-14(23(24)25)16(15)26-2)10-21-22-13-6-4-5-12(9-13)17(18,19)20/h4-10,22H,3H2,1-2H3
InChIKeyLIKUCYSSPKHFJE-UHFFFAOYSA-N
XLogP4.47
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 54.47
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

N-[(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841928
N-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841639
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-3-(trifluoromethyl)aniline
CID 110841633
N-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841574
N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841926
2-[2-bromo-6-ethoxy-4-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 4575031
2-ethoxy-4-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 136704774
N-[[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)aniline
CID 110841660
N-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841922
4-chloro-N-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]aniline
CID 50887152
N-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841663
2-ethoxy-6-nitro-4-[(Z)-(phenylhydrazinylidene)methyl]phenol
CID 135891680

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)aniline?
The IUPAC name of N-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)aniline (CID 110841650) is N-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)aniline is CCOc1cc(C=NNc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1OC.
What is the InChIKey of N-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)aniline?
The InChIKey is LIKUCYSSPKHFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O4/c1-3-27-15-8-11(7-14(23(24)25)16(15)26-2)10-21-22-13-6-4-5-12(9-13)17(18,19)20/h4-10,22H,3H2,1-2H3.
What are the key properties of N-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)aniline?
N-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)aniline has a molecular weight of 383.33 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 110841650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).