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

C15H8F7N3O5 — CID 12807402

IUPAC2,6-dinitro-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1ccccc1OC(F)(F)C(F)F
InChIInChI=1S/C15H8F7N3O5/c16-13(17)15(21,22)30-11-4-2-1-3-8(11)23-12-9(24(26)27)5-7(14(18,19)20)6-10(12)25(28)29/h1-6,13,23H
InChIKeySDAPUHKEIUYJOI-UHFFFAOYSA-N
MW443.23 g/mol
LogP5.50
Rot. Bonds7

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

2,6-dinitro-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(trifluoromethyl)aniline (PubChem CID 12807402) has the molecular formula C15H8F7N3O5 and a molecular weight of 443.23 g/mol. Its IUPAC name is 2,6-dinitro-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2,6-dinitro-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(trifluoromethyl)aniline
PubChem CID12807402
Molecular FormulaC15H8F7N3O5
Molecular Weight443.23 g/mol
Exact Mass443.04
IUPAC Name2,6-dinitro-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1ccccc1OC(F)(F)C(F)F
InChIInChI=1S/C15H8F7N3O5/c16-13(17)15(21,22)30-11-4-2-1-3-8(11)23-12-9(24(26)27)5-7(14(18,19)20)6-10(12)25(28)29/h1-6,13,23H
InChIKeySDAPUHKEIUYJOI-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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Related Compounds

[2-[2,6-dinitro-4-(trifluoromethyl)anilino]phenyl]methanol
CID 19425998
1,2-dinitro-3-(1,1,2,2-tetrafluoroethoxy)benzene
CID 19836380
2,4,6-trinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline
CID 12807399
2,4-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethoxy)aniline
CID 88773226
2,6-dinitro-4-(trifluoromethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]aniline
CID 4093632
N-[2-amino-6-nitro-4-(trifluoromethyl)phenyl]benzamide
CID 154292912
N-(2-fluorophenyl)-2,4,6-trinitroaniline
CID 3312335
(E)-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
CID 6141173
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-5-methylpyridin-2-amine
CID 25356872
3-[2-nitro-4-(trifluoromethyl)anilino]phenol
CID 4763940
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-amine
CID 162540890
N-(2-chlorophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline
CID 22769746

Frequently Asked Questions

What is the IUPAC name of 2,6-dinitro-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(trifluoromethyl)aniline?
The IUPAC name of 2,6-dinitro-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(trifluoromethyl)aniline (CID 12807402) is 2,6-dinitro-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2,6-dinitro-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2,6-dinitro-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1ccccc1OC(F)(F)C(F)F.
What is the InChIKey of 2,6-dinitro-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(trifluoromethyl)aniline?
The InChIKey is SDAPUHKEIUYJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F7N3O5/c16-13(17)15(21,22)30-11-4-2-1-3-8(11)23-12-9(24(26)27)5-7(14(18,19)20)6-10(12)25(28)29/h1-6,13,23H.
What are the key properties of 2,6-dinitro-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(trifluoromethyl)aniline?
2,6-dinitro-N-[2-(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-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 12807402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).