3-chloro-N-(2,6-dichlorophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline

C13H5Cl3F3N3O4 — CID 21321500

IUPAC3-chloro-N-(2,6-dichlorophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C13H5Cl3F3N3O4/c14-6-2-1-3-7(15)10(6)20-11-8(21(23)24)4-5(13(17,18)19)9(16)12(11)22(25)26/h1-4,20H
InChIKeyWZFOFRISHPCLGD-UHFFFAOYSA-N
MW430.55 g/mol
LogP6.23
Rot. Bonds4

About 3-chloro-N-(2,6-dichlorophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline

3-chloro-N-(2,6-dichlorophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline (PubChem CID 21321500) has the molecular formula C13H5Cl3F3N3O4 and a molecular weight of 430.55 g/mol. Its IUPAC name is 3-chloro-N-(2,6-dichlorophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-chloro-N-(2,6-dichlorophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline
PubChem CID21321500
Molecular FormulaC13H5Cl3F3N3O4
Molecular Weight430.55 g/mol
Exact Mass428.93
IUPAC Name3-chloro-N-(2,6-dichlorophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C13H5Cl3F3N3O4/c14-6-2-1-3-7(15)10(6)20-11-8(21(23)24)4-5(13(17,18)19)9(16)12(11)22(25)26/h1-4,20H
InChIKeyWZFOFRISHPCLGD-UHFFFAOYSA-N
XLogP6.23
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-chloro-2,6-dinitro-4-(trifluoromethyl)anilino]benzonitrile
CID 21321515
3-chloro-N-cyclopropyl-2,6-dinitro-4-(trifluoromethyl)aniline
CID 21413083
3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine;dihydroxy(oxo)phosphanium
CID 90239361
N-(2,6-dichlorophenyl)-2,4,6-trinitroaniline
CID 21440765
3-chloro-N-(2-chloroprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 21413090
2-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide
CID 14478865
3-chloro-N-(3-methoxypropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 20571869
N-(2-chlorophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline
CID 22769746
(1E,3E)-4-chloro-5-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)hexa-1,3,5-triene-1,5-diamine
CID 88907698
1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene
CID 58919797
1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene
CID 118995063
1-chloro-3-nitro-2-(trifluoromethyl)benzene
CID 11075091

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2,6-dichlorophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
The IUPAC name of 3-chloro-N-(2,6-dichlorophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline (CID 21321500) is 3-chloro-N-(2,6-dichlorophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for 3-chloro-N-(2,6-dichlorophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
The canonical SMILES for 3-chloro-N-(2,6-dichlorophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1c(Cl)cccc1Cl.
What is the InChIKey of 3-chloro-N-(2,6-dichlorophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
The InChIKey is WZFOFRISHPCLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl3F3N3O4/c14-6-2-1-3-7(15)10(6)20-11-8(21(23)24)4-5(13(17,18)19)9(16)12(11)22(25)26/h1-4,20H.
What are the key properties of 3-chloro-N-(2,6-dichlorophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
3-chloro-N-(2,6-dichlorophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline has a molecular weight of 430.55 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2,6-dichlorophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 21321500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).