N-[(4-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

C15H12F3N3O3 — CID 3090533

IUPACN-[(4-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCOc1ccc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H12F3N3O3/c1-24-12-5-2-10(3-6-12)9-19-20-13-7-4-11(15(16,17)18)8-14(13)21(22)23/h2-9,20H,1H3
InChIKeyQTQMVTBFHUBMEZ-UHFFFAOYSA-N
MW339.27 g/mol
LogP4.07
Rot. Bonds5

About N-[(4-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

N-[(4-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 3090533) has the molecular formula C15H12F3N3O3 and a molecular weight of 339.27 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID3090533
Molecular FormulaC15H12F3N3O3
Molecular Weight339.27 g/mol
Exact Mass339.08
IUPAC NameN-[(4-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCOc1ccc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H12F3N3O3/c1-24-12-5-2-10(3-6-12)9-19-20-13-7-4-11(15(16,17)18)8-14(13)21(22)23/h2-9,20H,1H3
InChIKeyQTQMVTBFHUBMEZ-UHFFFAOYSA-N
XLogP4.07
TPSA76.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 54.07
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(4-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (CID 3090533) is N-[(4-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(4-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(4-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is COc1ccc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is QTQMVTBFHUBMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O3/c1-24-12-5-2-10(3-6-12)9-19-20-13-7-4-11(15(16,17)18)8-14(13)21(22)23/h2-9,20H,1H3.
What are the key properties of N-[(4-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
N-[(4-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 339.27 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 3090533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).