N-[(Z)-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

C23H19BrF3N3O4 — CID 126103936

IUPACN-[(Z)-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)cc1OCc1ccccc1
InChIInChI=1S/C23H19BrF3N3O4/c1-2-33-21-10-16(18(24)12-22(21)34-14-15-6-4-3-5-7-15)13-28-29-19-9-8-17(23(25,26)27)11-20(19)30(31)32/h3-13,29H,2,14H2,1H3/b28-13-
InChIKeyMSJKXMLRILYNQC-QDTIIGTASA-N
MW538.32 g/mol
LogP6.80
Rot. Bonds9

About N-[(Z)-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

N-[(Z)-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 126103936) has the molecular formula C23H19BrF3N3O4 and a molecular weight of 538.32 g/mol. Its IUPAC name is N-[(Z)-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(Z)-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID126103936
Molecular FormulaC23H19BrF3N3O4
Molecular Weight538.32 g/mol
Exact Mass537.05
IUPAC NameN-[(Z)-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)cc1OCc1ccccc1
InChIInChI=1S/C23H19BrF3N3O4/c1-2-33-21-10-16(18(24)12-22(21)34-14-15-6-4-3-5-7-15)13-28-29-19-9-8-17(23(25,26)27)11-20(19)30(31)32/h3-13,29H,2,14H2,1H3/b28-13-
InChIKeyMSJKXMLRILYNQC-QDTIIGTASA-N
XLogP6.80
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.32
LogP ≤ 56.80
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-[(Z)-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126071170
N-[(Z)-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126101451
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126110212
N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126113281
N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126099255
N-[(Z)-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126112950
2-[[2-bromo-6-ethoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 126105061
N-[(E)-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126330033
N-[(Z)-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126081092
N-[(Z)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126101338
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126112982
2-nitro-N-[(Z)-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-(trifluoromethyl)aniline
CID 126105314

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(Z)-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (CID 126103936) is N-[(Z)-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(Z)-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(Z)-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is CCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)cc1OCc1ccccc1.
What is the InChIKey of N-[(Z)-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is MSJKXMLRILYNQC-QDTIIGTASA-N. The full InChI is InChI=1S/C23H19BrF3N3O4/c1-2-33-21-10-16(18(24)12-22(21)34-14-15-6-4-3-5-7-15)13-28-29-19-9-8-17(23(25,26)27)11-20(19)30(31)32/h3-13,29H,2,14H2,1H3/b28-13-.
What are the key properties of N-[(Z)-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
N-[(Z)-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 538.32 g/mol, XLogP of 6.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 126103936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).