4-tert-butyl-2,6-dinitro-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline

C18H17F4N3O5 — CID 12807390

IUPAC4-tert-butyl-2,6-dinitro-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline
SMILESCC(C)(C)c1cc([N+](=O)[O-])c(Nc2ccc(OC(F)(F)C(F)F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17F4N3O5/c1-17(2,3)10-8-13(24(26)27)15(14(9-10)25(28)29)23-11-4-6-12(7-5-11)30-18(21,22)16(19)20/h4-9,16,23H,1-3H3
InChIKeyREFNGYJRTXPIJO-UHFFFAOYSA-N
MW431.34 g/mol
LogP5.78
Rot. Bonds7

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

4-tert-butyl-2,6-dinitro-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline (PubChem CID 12807390) has the molecular formula C18H17F4N3O5 and a molecular weight of 431.34 g/mol. Its IUPAC name is 4-tert-butyl-2,6-dinitro-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline.

Molecular Properties

Compound Name4-tert-butyl-2,6-dinitro-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline
PubChem CID12807390
Molecular FormulaC18H17F4N3O5
Molecular Weight431.34 g/mol
Exact Mass431.11
IUPAC Name4-tert-butyl-2,6-dinitro-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline
SMILESCC(C)(C)c1cc([N+](=O)[O-])c(Nc2ccc(OC(F)(F)C(F)F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17F4N3O5/c1-17(2,3)10-8-13(24(26)27)15(14(9-10)25(28)29)23-11-4-6-12(7-5-11)30-18(21,22)16(19)20/h4-9,16,23H,1-3H3
InChIKeyREFNGYJRTXPIJO-UHFFFAOYSA-N
XLogP5.78
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.34
LogP ≤ 55.78
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 4-tert-butyl-2,6-dinitro-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline?
The IUPAC name of 4-tert-butyl-2,6-dinitro-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline (CID 12807390) is 4-tert-butyl-2,6-dinitro-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline.
What is the SMILES notation for 4-tert-butyl-2,6-dinitro-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline?
The canonical SMILES for 4-tert-butyl-2,6-dinitro-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline is CC(C)(C)c1cc([N+](=O)[O-])c(Nc2ccc(OC(F)(F)C(F)F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-tert-butyl-2,6-dinitro-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline?
The InChIKey is REFNGYJRTXPIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N3O5/c1-17(2,3)10-8-13(24(26)27)15(14(9-10)25(28)29)23-11-4-6-12(7-5-11)30-18(21,22)16(19)20/h4-9,16,23H,1-3H3.
What are the key properties of 4-tert-butyl-2,6-dinitro-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline?
4-tert-butyl-2,6-dinitro-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline has a molecular weight of 431.34 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,6-dinitro-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline is sourced from PubChem (CID 12807390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).