4-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3,5-difluoroaniline

C13H9ClF3NOS — CID 102619654

IUPAC4-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3,5-difluoroaniline
SMILESNc1cc(F)c(S(=O)Cc2cc(F)ccc2Cl)c(F)c1
InChIInChI=1S/C13H9ClF3NOS/c14-10-2-1-8(15)3-7(10)6-20(19)13-11(16)4-9(18)5-12(13)17/h1-5H,6,18H2
InChIKeyQYKMUNVATATQGK-UHFFFAOYSA-N
MW319.74 g/mol
LogP3.65
Rot. Bonds3

About 4-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3,5-difluoroaniline

4-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3,5-difluoroaniline (PubChem CID 102619654) has the molecular formula C13H9ClF3NOS and a molecular weight of 319.74 g/mol. Its IUPAC name is 4-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3,5-difluoroaniline.

Molecular Properties

Compound Name4-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3,5-difluoroaniline
PubChem CID102619654
Molecular FormulaC13H9ClF3NOS
Molecular Weight319.74 g/mol
Exact Mass319.00
IUPAC Name4-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3,5-difluoroaniline
SMILESNc1cc(F)c(S(=O)Cc2cc(F)ccc2Cl)c(F)c1
InChIInChI=1S/C13H9ClF3NOS/c14-10-2-1-8(15)3-7(10)6-20(19)13-11(16)4-9(18)5-12(13)17/h1-5H,6,18H2
InChIKeyQYKMUNVATATQGK-UHFFFAOYSA-N
XLogP3.65
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3,5-difluoroaniline?
The IUPAC name of 4-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3,5-difluoroaniline (CID 102619654) is 4-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3,5-difluoroaniline.
What is the SMILES notation for 4-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3,5-difluoroaniline?
The canonical SMILES for 4-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3,5-difluoroaniline is Nc1cc(F)c(S(=O)Cc2cc(F)ccc2Cl)c(F)c1.
What is the InChIKey of 4-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3,5-difluoroaniline?
The InChIKey is QYKMUNVATATQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3NOS/c14-10-2-1-8(15)3-7(10)6-20(19)13-11(16)4-9(18)5-12(13)17/h1-5H,6,18H2.
What are the key properties of 4-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3,5-difluoroaniline?
4-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3,5-difluoroaniline has a molecular weight of 319.74 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3,5-difluoroaniline is sourced from PubChem (CID 102619654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).