N-(3-methoxyphenyl)-2,6-dinitro-4-(trifluoromethyl)aniline

C14H10F3N3O5 — CID 3107537

IUPACN-(3-methoxyphenyl)-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESCOc1cccc(Nc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H10F3N3O5/c1-25-10-4-2-3-9(7-10)18-13-11(19(21)22)5-8(14(15,16)17)6-12(13)20(23)24/h2-7,18H,1H3
InChIKeyOEQITBYCTJZKSJ-UHFFFAOYSA-N
MW357.24 g/mol
LogP4.27
Rot. Bonds5

About N-(3-methoxyphenyl)-2,6-dinitro-4-(trifluoromethyl)aniline

N-(3-methoxyphenyl)-2,6-dinitro-4-(trifluoromethyl)aniline (PubChem CID 3107537) has the molecular formula C14H10F3N3O5 and a molecular weight of 357.24 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2,6-dinitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2,6-dinitro-4-(trifluoromethyl)aniline
PubChem CID3107537
Molecular FormulaC14H10F3N3O5
Molecular Weight357.24 g/mol
Exact Mass357.06
IUPAC NameN-(3-methoxyphenyl)-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESCOc1cccc(Nc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H10F3N3O5/c1-25-10-4-2-3-9(7-10)18-13-11(19(21)22)5-8(14(15,16)17)6-12(13)20(23)24/h2-7,18H,1H3
InChIKeyOEQITBYCTJZKSJ-UHFFFAOYSA-N
XLogP4.27
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(3-methoxyphenyl)-2,6-dinitro-4-(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-(3-methoxyphenyl)-2,6-dinitro-4-(trifluoromethyl)aniline (CID 3107537) is N-(3-methoxyphenyl)-2,6-dinitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-(3-methoxyphenyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-(3-methoxyphenyl)-2,6-dinitro-4-(trifluoromethyl)aniline is COc1cccc(Nc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c1.
What is the InChIKey of N-(3-methoxyphenyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
The InChIKey is OEQITBYCTJZKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O5/c1-25-10-4-2-3-9(7-10)18-13-11(19(21)22)5-8(14(15,16)17)6-12(13)20(23)24/h2-7,18H,1H3.
What are the key properties of N-(3-methoxyphenyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
N-(3-methoxyphenyl)-2,6-dinitro-4-(trifluoromethyl)aniline has a molecular weight of 357.24 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2,6-dinitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 3107537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).