4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-2-fluoroaniline

C14H12Cl2FNOS — CID 79141281

IUPAC4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-2-fluoroaniline
SMILESNc1ccc(SCCOc2ccc(Cl)cc2Cl)cc1F
InChIInChI=1S/C14H12Cl2FNOS/c15-9-1-4-14(11(16)7-9)19-5-6-20-10-2-3-13(18)12(17)8-10/h1-4,7-8H,5-6,18H2
InChIKeyBICVTVJSKJIIOM-UHFFFAOYSA-N
MW332.23 g/mol
LogP4.89
Rot. Bonds5

About 4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-2-fluoroaniline

4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-2-fluoroaniline (PubChem CID 79141281) has the molecular formula C14H12Cl2FNOS and a molecular weight of 332.23 g/mol. Its IUPAC name is 4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-2-fluoroaniline.

Molecular Properties

Compound Name4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-2-fluoroaniline
PubChem CID79141281
Molecular FormulaC14H12Cl2FNOS
Molecular Weight332.23 g/mol
Exact Mass331.00
IUPAC Name4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-2-fluoroaniline
SMILESNc1ccc(SCCOc2ccc(Cl)cc2Cl)cc1F
InChIInChI=1S/C14H12Cl2FNOS/c15-9-1-4-14(11(16)7-9)19-5-6-20-10-2-3-13(18)12(17)8-10/h1-4,7-8H,5-6,18H2
InChIKeyBICVTVJSKJIIOM-UHFFFAOYSA-N
XLogP4.89
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]pyridin-3-amine
CID 43300675
4-chloro-2-(2-phenylsulfanylethoxy)aniline
CID 79211920
4-chloro-2-[2-(2-chlorophenoxy)ethylsulfanyl]aniline
CID 79527874
5-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1,3-thiazol-2-amine
CID 43250190
4-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-fluoroaniline
CID 79130161
4-[2-(4-amino-3-fluorophenyl)sulfanylethoxy]benzonitrile
CID 79141816
4-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline
CID 79527953
2-[2-(2,4-dichlorophenoxy)ethoxy]aniline
CID 39418958
2-fluoro-4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline
CID 79141658
4-[2-(4-chloro-2-methylphenoxy)ethylsulfanyl]aniline
CID 39403149
4-(3-chloroprop-2-enylsulfanyl)-2-fluoroaniline
CID 79141484
5-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1H-1,2,4-triazole
CID 7784934

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-2-fluoroaniline?
The IUPAC name of 4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-2-fluoroaniline (CID 79141281) is 4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-2-fluoroaniline.
What is the SMILES notation for 4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-2-fluoroaniline?
The canonical SMILES for 4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-2-fluoroaniline is Nc1ccc(SCCOc2ccc(Cl)cc2Cl)cc1F.
What is the InChIKey of 4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-2-fluoroaniline?
The InChIKey is BICVTVJSKJIIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2FNOS/c15-9-1-4-14(11(16)7-9)19-5-6-20-10-2-3-13(18)12(17)8-10/h1-4,7-8H,5-6,18H2.
What are the key properties of 4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-2-fluoroaniline?
4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-2-fluoroaniline has a molecular weight of 332.23 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-2-fluoroaniline is sourced from PubChem (CID 79141281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).