2,6-dinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(trifluoromethyl)aniline

C15H8F7N3O5 — CID 12807395

IUPAC2,6-dinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C15H8F7N3O5/c16-13(17)15(21,22)30-9-3-1-2-8(6-9)23-12-10(24(26)27)4-7(14(18,19)20)5-11(12)25(28)29/h1-6,13,23H
InChIKeyNLGHTLZQTKXJCF-UHFFFAOYSA-N
MW443.23 g/mol
LogP5.50
Rot. Bonds7

About 2,6-dinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(trifluoromethyl)aniline

2,6-dinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(trifluoromethyl)aniline (PubChem CID 12807395) has the molecular formula C15H8F7N3O5 and a molecular weight of 443.23 g/mol. Its IUPAC name is 2,6-dinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2,6-dinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(trifluoromethyl)aniline
PubChem CID12807395
Molecular FormulaC15H8F7N3O5
Molecular Weight443.23 g/mol
Exact Mass443.04
IUPAC Name2,6-dinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C15H8F7N3O5/c16-13(17)15(21,22)30-9-3-1-2-8(6-9)23-12-10(24(26)27)4-7(14(18,19)20)5-11(12)25(28)29/h1-6,13,23H
InChIKeyNLGHTLZQTKXJCF-UHFFFAOYSA-N
XLogP5.50
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.23
LogP ≤ 55.50
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(trifluoromethyl)aniline?
The IUPAC name of 2,6-dinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(trifluoromethyl)aniline (CID 12807395) is 2,6-dinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2,6-dinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2,6-dinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1cccc(OC(F)(F)C(F)F)c1.
What is the InChIKey of 2,6-dinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(trifluoromethyl)aniline?
The InChIKey is NLGHTLZQTKXJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F7N3O5/c16-13(17)15(21,22)30-9-3-1-2-8(6-9)23-12-10(24(26)27)4-7(14(18,19)20)5-11(12)25(28)29/h1-6,13,23H.
What are the key properties of 2,6-dinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(trifluoromethyl)aniline?
2,6-dinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(trifluoromethyl)aniline has a molecular weight of 443.23 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 12807395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).