2,4-dinitro-N-[2-(1,4,7,10,13-pentaoxacyclohexadec-15-ylmethoxy)phenyl]-6-(trifluoromethyl)aniline

C25H30F3N3O10 — CID 14415359

IUPAC2,4-dinitro-N-[2-(1,4,7,10,13-pentaoxacyclohexadec-15-ylmethoxy)phenyl]-6-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccccc2OCC2COCCOCCOCCOCCOC2)c(C(F)(F)F)c1
InChIInChI=1S/C25H30F3N3O10/c26-25(27,28)20-13-19(30(32)33)14-22(31(34)35)24(20)29-21-3-1-2-4-23(21)41-17-18-15-39-11-9-37-7-5-36-6-8-38-10-12-40-16-18/h1-4,13-14,18,29H,5-12,15-17H2
InChIKeyAUHIUTHVUOQICU-UHFFFAOYSA-N
MW589.52 g/mol
LogP4.36
Rot. Bonds7

About 2,4-dinitro-N-[2-(1,4,7,10,13-pentaoxacyclohexadec-15-ylmethoxy)phenyl]-6-(trifluoromethyl)aniline

2,4-dinitro-N-[2-(1,4,7,10,13-pentaoxacyclohexadec-15-ylmethoxy)phenyl]-6-(trifluoromethyl)aniline (PubChem CID 14415359) has the molecular formula C25H30F3N3O10 and a molecular weight of 589.52 g/mol. Its IUPAC name is 2,4-dinitro-N-[2-(1,4,7,10,13-pentaoxacyclohexadec-15-ylmethoxy)phenyl]-6-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2,4-dinitro-N-[2-(1,4,7,10,13-pentaoxacyclohexadec-15-ylmethoxy)phenyl]-6-(trifluoromethyl)aniline
PubChem CID14415359
Molecular FormulaC25H30F3N3O10
Molecular Weight589.52 g/mol
Exact Mass589.19
IUPAC Name2,4-dinitro-N-[2-(1,4,7,10,13-pentaoxacyclohexadec-15-ylmethoxy)phenyl]-6-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccccc2OCC2COCCOCCOCCOCCOC2)c(C(F)(F)F)c1
InChIInChI=1S/C25H30F3N3O10/c26-25(27,28)20-13-19(30(32)33)14-22(31(34)35)24(20)29-21-3-1-2-4-23(21)41-17-18-15-39-11-9-37-7-5-36-6-8-38-10-12-40-16-18/h1-4,13-14,18,29H,5-12,15-17H2
InChIKeyAUHIUTHVUOQICU-UHFFFAOYSA-N
XLogP4.36
TPSA153.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.52
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 2,4-dinitro-N-[2-(1,4,7,10,13-pentaoxacyclohexadec-15-ylmethoxy)phenyl]-6-(trifluoromethyl)aniline?
The IUPAC name of 2,4-dinitro-N-[2-(1,4,7,10,13-pentaoxacyclohexadec-15-ylmethoxy)phenyl]-6-(trifluoromethyl)aniline (CID 14415359) is 2,4-dinitro-N-[2-(1,4,7,10,13-pentaoxacyclohexadec-15-ylmethoxy)phenyl]-6-(trifluoromethyl)aniline.
What is the SMILES notation for 2,4-dinitro-N-[2-(1,4,7,10,13-pentaoxacyclohexadec-15-ylmethoxy)phenyl]-6-(trifluoromethyl)aniline?
The canonical SMILES for 2,4-dinitro-N-[2-(1,4,7,10,13-pentaoxacyclohexadec-15-ylmethoxy)phenyl]-6-(trifluoromethyl)aniline is O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccccc2OCC2COCCOCCOCCOCCOC2)c(C(F)(F)F)c1.
What is the InChIKey of 2,4-dinitro-N-[2-(1,4,7,10,13-pentaoxacyclohexadec-15-ylmethoxy)phenyl]-6-(trifluoromethyl)aniline?
The InChIKey is AUHIUTHVUOQICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O10/c26-25(27,28)20-13-19(30(32)33)14-22(31(34)35)24(20)29-21-3-1-2-4-23(21)41-17-18-15-39-11-9-37-7-5-36-6-8-38-10-12-40-16-18/h1-4,13-14,18,29H,5-12,15-17H2.
What are the key properties of 2,4-dinitro-N-[2-(1,4,7,10,13-pentaoxacyclohexadec-15-ylmethoxy)phenyl]-6-(trifluoromethyl)aniline?
2,4-dinitro-N-[2-(1,4,7,10,13-pentaoxacyclohexadec-15-ylmethoxy)phenyl]-6-(trifluoromethyl)aniline has a molecular weight of 589.52 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-[2-(1,4,7,10,13-pentaoxacyclohexadec-15-ylmethoxy)phenyl]-6-(trifluoromethyl)aniline is sourced from PubChem (CID 14415359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).