4-[(3-chlorophenyl)sulfinylmethyl]-3-fluoroaniline

C13H11ClFNOS — CID 64768903

IUPAC4-[(3-chlorophenyl)sulfinylmethyl]-3-fluoroaniline
SMILESNc1ccc(CS(=O)c2cccc(Cl)c2)c(F)c1
InChIInChI=1S/C13H11ClFNOS/c14-10-2-1-3-12(6-10)18(17)8-9-4-5-11(16)7-13(9)15/h1-7H,8,16H2
InChIKeyPNDAAOHGBCLTCG-UHFFFAOYSA-N
MW283.76 g/mol
LogP3.37
Rot. Bonds3

About 4-[(3-chlorophenyl)sulfinylmethyl]-3-fluoroaniline

4-[(3-chlorophenyl)sulfinylmethyl]-3-fluoroaniline (PubChem CID 64768903) has the molecular formula C13H11ClFNOS and a molecular weight of 283.76 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)sulfinylmethyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[(3-chlorophenyl)sulfinylmethyl]-3-fluoroaniline
PubChem CID64768903
Molecular FormulaC13H11ClFNOS
Molecular Weight283.76 g/mol
Exact Mass283.02
IUPAC Name4-[(3-chlorophenyl)sulfinylmethyl]-3-fluoroaniline
SMILESNc1ccc(CS(=O)c2cccc(Cl)c2)c(F)c1
InChIInChI=1S/C13H11ClFNOS/c14-10-2-1-3-12(6-10)18(17)8-9-4-5-11(16)7-13(9)15/h1-7H,8,16H2
InChIKeyPNDAAOHGBCLTCG-UHFFFAOYSA-N
XLogP3.37
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 53.37
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-chlorophenyl)sulfinylmethyl]-3-fluoroaniline?
The IUPAC name of 4-[(3-chlorophenyl)sulfinylmethyl]-3-fluoroaniline (CID 64768903) is 4-[(3-chlorophenyl)sulfinylmethyl]-3-fluoroaniline.
What is the SMILES notation for 4-[(3-chlorophenyl)sulfinylmethyl]-3-fluoroaniline?
The canonical SMILES for 4-[(3-chlorophenyl)sulfinylmethyl]-3-fluoroaniline is Nc1ccc(CS(=O)c2cccc(Cl)c2)c(F)c1.
What is the InChIKey of 4-[(3-chlorophenyl)sulfinylmethyl]-3-fluoroaniline?
The InChIKey is PNDAAOHGBCLTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNOS/c14-10-2-1-3-12(6-10)18(17)8-9-4-5-11(16)7-13(9)15/h1-7H,8,16H2.
What are the key properties of 4-[(3-chlorophenyl)sulfinylmethyl]-3-fluoroaniline?
4-[(3-chlorophenyl)sulfinylmethyl]-3-fluoroaniline has a molecular weight of 283.76 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)sulfinylmethyl]-3-fluoroaniline is sourced from PubChem (CID 64768903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).