4,5-dichloro-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline

C9H7Cl2F3N2O2S — CID 106430921

IUPAC4,5-dichloro-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)cc1NCCSC(F)(F)F
InChIInChI=1S/C9H7Cl2F3N2O2S/c10-5-3-7(8(16(17)18)4-6(5)11)15-1-2-19-9(12,13)14/h3-4,15H,1-2H2
InChIKeyABKXDTNOFAEAMS-UHFFFAOYSA-N
MW335.13 g/mol
LogP4.57
Rot. Bonds5

About 4,5-dichloro-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline

4,5-dichloro-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline (PubChem CID 106430921) has the molecular formula C9H7Cl2F3N2O2S and a molecular weight of 335.13 g/mol. Its IUPAC name is 4,5-dichloro-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline.

Molecular Properties

Compound Name4,5-dichloro-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
PubChem CID106430921
Molecular FormulaC9H7Cl2F3N2O2S
Molecular Weight335.13 g/mol
Exact Mass333.96
IUPAC Name4,5-dichloro-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)cc1NCCSC(F)(F)F
InChIInChI=1S/C9H7Cl2F3N2O2S/c10-5-3-7(8(16(17)18)4-6(5)11)15-1-2-19-9(12,13)14/h3-4,15H,1-2H2
InChIKeyABKXDTNOFAEAMS-UHFFFAOYSA-N
XLogP4.57
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.13
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,5-dichloro-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]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

N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine
CID 91716539
4,5-dichloro-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 115520545
4,5-dimethoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
CID 102809312
2-(4,5-dichloro-2-nitroanilino)-N-methylethanesulfonamide
CID 106337736
4-methyl-3-nitro-5-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid
CID 106429648
5-(4,5-dichloro-2-nitroanilino)pentan-1-ol
CID 107318103
3-chloro-4-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 103873119
4,5-dichloro-N-(5-methylhexyl)-2-nitroaniline
CID 115326215
5-chloro-4-fluoro-2-nitro-N-(2-prop-2-enylsulfanylethyl)aniline
CID 106429966
4-chloro-5-fluoro-2-nitro-N-(2-phenylsulfanylethyl)aniline
CID 66079326
4-chloro-N-(3-ethylsulfanylpropyl)-5-fluoro-2-nitroaniline
CID 114248238
N'-(4-chloro-5-fluoro-2-nitrophenyl)butane-1,4-diamine
CID 66079116

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline?
The IUPAC name of 4,5-dichloro-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline (CID 106430921) is 4,5-dichloro-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline.
What is the SMILES notation for 4,5-dichloro-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline?
The canonical SMILES for 4,5-dichloro-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline is O=[N+]([O-])c1cc(Cl)c(Cl)cc1NCCSC(F)(F)F.
What is the InChIKey of 4,5-dichloro-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline?
The InChIKey is ABKXDTNOFAEAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2F3N2O2S/c10-5-3-7(8(16(17)18)4-6(5)11)15-1-2-19-9(12,13)14/h3-4,15H,1-2H2.
What are the key properties of 4,5-dichloro-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline?
4,5-dichloro-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline has a molecular weight of 335.13 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline is sourced from PubChem (CID 106430921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).