4-(3-chloro-2-methylsulfinylphenyl)-2-fluoroaniline

C13H11ClFNOS — CID 171455809

IUPAC4-(3-chloro-2-methylsulfinylphenyl)-2-fluoroaniline
SMILESCS(=O)c1c(Cl)cccc1-c1ccc(N)c(F)c1
InChIInChI=1S/C13H11ClFNOS/c1-18(17)13-9(3-2-4-10(13)14)8-5-6-12(16)11(15)7-8/h2-7H,16H2,1H3
InChIKeyHMOOZOQQHSRABE-UHFFFAOYSA-N
MW283.76 g/mol
LogP3.47
Rot. Bonds2

About 4-(3-chloro-2-methylsulfinylphenyl)-2-fluoroaniline

4-(3-chloro-2-methylsulfinylphenyl)-2-fluoroaniline (PubChem CID 171455809) has the molecular formula C13H11ClFNOS and a molecular weight of 283.76 g/mol. Its IUPAC name is 4-(3-chloro-2-methylsulfinylphenyl)-2-fluoroaniline.

Molecular Properties

Compound Name4-(3-chloro-2-methylsulfinylphenyl)-2-fluoroaniline
PubChem CID171455809
Molecular FormulaC13H11ClFNOS
Molecular Weight283.76 g/mol
Exact Mass283.02
IUPAC Name4-(3-chloro-2-methylsulfinylphenyl)-2-fluoroaniline
SMILESCS(=O)c1c(Cl)cccc1-c1ccc(N)c(F)c1
InChIInChI=1S/C13H11ClFNOS/c1-18(17)13-9(3-2-4-10(13)14)8-5-6-12(16)11(15)7-8/h2-7H,16H2,1H3
InChIKeyHMOOZOQQHSRABE-UHFFFAOYSA-N
XLogP3.47
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methylsulfinylphenyl)-2-fluoroaniline?
The IUPAC name of 4-(3-chloro-2-methylsulfinylphenyl)-2-fluoroaniline (CID 171455809) is 4-(3-chloro-2-methylsulfinylphenyl)-2-fluoroaniline.
What is the SMILES notation for 4-(3-chloro-2-methylsulfinylphenyl)-2-fluoroaniline?
The canonical SMILES for 4-(3-chloro-2-methylsulfinylphenyl)-2-fluoroaniline is CS(=O)c1c(Cl)cccc1-c1ccc(N)c(F)c1.
What is the InChIKey of 4-(3-chloro-2-methylsulfinylphenyl)-2-fluoroaniline?
The InChIKey is HMOOZOQQHSRABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNOS/c1-18(17)13-9(3-2-4-10(13)14)8-5-6-12(16)11(15)7-8/h2-7H,16H2,1H3.
What are the key properties of 4-(3-chloro-2-methylsulfinylphenyl)-2-fluoroaniline?
4-(3-chloro-2-methylsulfinylphenyl)-2-fluoroaniline has a molecular weight of 283.76 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methylsulfinylphenyl)-2-fluoroaniline is sourced from PubChem (CID 171455809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).