3-(3,5-dinitrophenyl)-N-methyl-2-(trifluoromethyl)aniline

C14H10F3N3O4 — CID 174688209

IUPAC3-(3,5-dinitrophenyl)-N-methyl-2-(trifluoromethyl)aniline
SMILESCNc1cccc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1C(F)(F)F
InChIInChI=1S/C14H10F3N3O4/c1-18-12-4-2-3-11(13(12)14(15,16)17)8-5-9(19(21)22)7-10(6-8)20(23)24/h2-7,18H,1H3
InChIKeyKYZLYHDXYBJLNN-UHFFFAOYSA-N
MW341.25 g/mol
LogP4.23
Rot. Bonds4

About 3-(3,5-dinitrophenyl)-N-methyl-2-(trifluoromethyl)aniline

3-(3,5-dinitrophenyl)-N-methyl-2-(trifluoromethyl)aniline (PubChem CID 174688209) has the molecular formula C14H10F3N3O4 and a molecular weight of 341.25 g/mol. Its IUPAC name is 3-(3,5-dinitrophenyl)-N-methyl-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-(3,5-dinitrophenyl)-N-methyl-2-(trifluoromethyl)aniline
PubChem CID174688209
Molecular FormulaC14H10F3N3O4
Molecular Weight341.25 g/mol
Exact Mass341.06
IUPAC Name3-(3,5-dinitrophenyl)-N-methyl-2-(trifluoromethyl)aniline
SMILESCNc1cccc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1C(F)(F)F
InChIInChI=1S/C14H10F3N3O4/c1-18-12-4-2-3-11(13(12)14(15,16)17)8-5-9(19(21)22)7-10(6-8)20(23)24/h2-7,18H,1H3
InChIKeyKYZLYHDXYBJLNN-UHFFFAOYSA-N
XLogP4.23
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 3-(3,5-dinitrophenyl)-N-methyl-2-(trifluoromethyl)aniline?
The IUPAC name of 3-(3,5-dinitrophenyl)-N-methyl-2-(trifluoromethyl)aniline (CID 174688209) is 3-(3,5-dinitrophenyl)-N-methyl-2-(trifluoromethyl)aniline.
What is the SMILES notation for 3-(3,5-dinitrophenyl)-N-methyl-2-(trifluoromethyl)aniline?
The canonical SMILES for 3-(3,5-dinitrophenyl)-N-methyl-2-(trifluoromethyl)aniline is CNc1cccc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1C(F)(F)F.
What is the InChIKey of 3-(3,5-dinitrophenyl)-N-methyl-2-(trifluoromethyl)aniline?
The InChIKey is KYZLYHDXYBJLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O4/c1-18-12-4-2-3-11(13(12)14(15,16)17)8-5-9(19(21)22)7-10(6-8)20(23)24/h2-7,18H,1H3.
What are the key properties of 3-(3,5-dinitrophenyl)-N-methyl-2-(trifluoromethyl)aniline?
3-(3,5-dinitrophenyl)-N-methyl-2-(trifluoromethyl)aniline has a molecular weight of 341.25 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dinitrophenyl)-N-methyl-2-(trifluoromethyl)aniline is sourced from PubChem (CID 174688209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).