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

C18H17F4N3O5 — CID 12807394

IUPAC4-tert-butyl-2,6-dinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline
SMILESCC(C)(C)c1cc([N+](=O)[O-])c(Nc2cccc(OC(F)(F)C(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17F4N3O5/c1-17(2,3)10-7-13(24(26)27)15(14(8-10)25(28)29)23-11-5-4-6-12(9-11)30-18(21,22)16(19)20/h4-9,16,23H,1-3H3
InChIKeyFSLMJGSGGMNAJB-UHFFFAOYSA-N
MW431.34 g/mol
LogP5.78
Rot. Bonds7

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

4-tert-butyl-2,6-dinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline (PubChem CID 12807394) 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-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline.

Molecular Properties

Compound Name4-tert-butyl-2,6-dinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline
PubChem CID12807394
Molecular FormulaC18H17F4N3O5
Molecular Weight431.34 g/mol
Exact Mass431.11
IUPAC Name4-tert-butyl-2,6-dinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline
SMILESCC(C)(C)c1cc([N+](=O)[O-])c(Nc2cccc(OC(F)(F)C(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17F4N3O5/c1-17(2,3)10-7-13(24(26)27)15(14(8-10)25(28)29)23-11-5-4-6-12(9-11)30-18(21,22)16(19)20/h4-9,16,23H,1-3H3
InChIKeyFSLMJGSGGMNAJB-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'}

Analyze 4-tert-butyl-2,6-dinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline with MolForge

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

Launch Full Analysis

Related Compounds

Benzenamine, 2,4-dinitro-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-6-(trifluoromethyl)-
CID 157311
3-[2,6-Dinitro-4-(trifluoromethyl)anilino]phenol
CID 3107881
N-(3-methoxyphenyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 3107537
N-(4-ethoxy-2-nitrophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 3381994
N-[4-(hexyloxy)phenyl]-2,6-dinitro-4-(trifluoromethyl)aniline
CID 2848305
3-nitro-N-[4-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoroethoxy)aniline
CID 12066830
1-[4-(Butan-2-yl)phenyl]-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea
CID 2955165
N-(4-methoxyphenyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 3694951
N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine
CID 2737133
2,4-dinitro-N-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-6-(trifluoromethyl)aniline
CID 9868903
4-tert-butyl-2,6-dinitro-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline
CID 12807390
3,5-Dinitro-4-[4-(1,1,2,2-tetrafluoroethoxy)anilino]benzonitrile
CID 12807391

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,6-dinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline?
The IUPAC name of 4-tert-butyl-2,6-dinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline (CID 12807394) is 4-tert-butyl-2,6-dinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline.
What is the SMILES notation for 4-tert-butyl-2,6-dinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline?
The canonical SMILES for 4-tert-butyl-2,6-dinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline is CC(C)(C)c1cc([N+](=O)[O-])c(Nc2cccc(OC(F)(F)C(F)F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-tert-butyl-2,6-dinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline?
The InChIKey is FSLMJGSGGMNAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N3O5/c1-17(2,3)10-7-13(24(26)27)15(14(8-10)25(28)29)23-11-5-4-6-12(9-11)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-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline?
4-tert-butyl-2,6-dinitro-N-[3-(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-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline is sourced from PubChem (CID 12807394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).