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

C15H5Cl2F8N3O5 — CID 88773226

IUPAC2,4-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethoxy)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1ccc(Cl)c(OC(F)(F)C(F)(F)F)c1Cl
InChIInChI=1S/C15H5Cl2F8N3O5/c16-6-1-2-7(10(17)12(6)33-15(24,25)14(21,22)23)26-11-8(27(29)30)3-5(13(18,19)20)4-9(11)28(31)32/h1-4,26H
InChIKeyFJUINVGKCDYMEO-UHFFFAOYSA-N
MW530.11 g/mol
LogP7.11
Rot. Bonds6

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

2,4-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethoxy)aniline (PubChem CID 88773226) has the molecular formula C15H5Cl2F8N3O5 and a molecular weight of 530.11 g/mol. Its IUPAC name is 2,4-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethoxy)aniline.

Molecular Properties

Compound Name2,4-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethoxy)aniline
PubChem CID88773226
Molecular FormulaC15H5Cl2F8N3O5
Molecular Weight530.11 g/mol
Exact Mass528.95
IUPAC Name2,4-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethoxy)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1ccc(Cl)c(OC(F)(F)C(F)(F)F)c1Cl
InChIInChI=1S/C15H5Cl2F8N3O5/c16-6-1-2-7(10(17)12(6)33-15(24,25)14(21,22)23)26-11-8(27(29)30)3-5(13(18,19)20)4-9(11)28(31)32/h1-4,26H
InChIKeyFJUINVGKCDYMEO-UHFFFAOYSA-N
XLogP7.11
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.11
LogP ≤ 57.11
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

2,6-dinitro-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(trifluoromethyl)aniline
CID 12807402
[2-[2,6-dinitro-4-(trifluoromethyl)anilino]phenyl]methanol
CID 19425998
N-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 134828491
2,6-dinitro-4-(trifluoromethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]aniline
CID 4093632
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-amine
CID 162540890
1,4-dichloro-2-nitro-5-(1,1,2,2,2-pentafluoroethoxy)benzene
CID 23052546
N-(2-chloro-4-nitrophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline
CID 22769747
N-(2-chloro-5-nitrophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline
CID 22769708
1-(2-chloro-4-nitroanilino)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propan-2-ol
CID 3119339
2,4,6-trinitro-N-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]aniline
CID 20554521
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-5-methylpyridin-2-amine
CID 25356872
3-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559022

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethoxy)aniline?
The IUPAC name of 2,4-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethoxy)aniline (CID 88773226) is 2,4-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethoxy)aniline.
What is the SMILES notation for 2,4-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethoxy)aniline?
The canonical SMILES for 2,4-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethoxy)aniline is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1ccc(Cl)c(OC(F)(F)C(F)(F)F)c1Cl.
What is the InChIKey of 2,4-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethoxy)aniline?
The InChIKey is FJUINVGKCDYMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5Cl2F8N3O5/c16-6-1-2-7(10(17)12(6)33-15(24,25)14(21,22)23)26-11-8(27(29)30)3-5(13(18,19)20)4-9(11)28(31)32/h1-4,26H.
What are the key properties of 2,4-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethoxy)aniline?
2,4-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethoxy)aniline has a molecular weight of 530.11 g/mol, XLogP of 7.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethoxy)aniline is sourced from PubChem (CID 88773226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).