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

C13H9ClF3NO2S — CID 107885871

IUPAC4-[(4-chloro-3-fluorophenyl)methylsulfonyl]-3,5-difluoroaniline
SMILESNc1cc(F)c(S(=O)(=O)Cc2ccc(Cl)c(F)c2)c(F)c1
InChIInChI=1S/C13H9ClF3NO2S/c14-9-2-1-7(3-10(9)15)6-21(19,20)13-11(16)4-8(18)5-12(13)17/h1-5H,6,18H2
InChIKeyKFIMQPMFIBPTOR-UHFFFAOYSA-N
MW335.73 g/mol
LogP3.31
Rot. Bonds3

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

4-[(4-chloro-3-fluorophenyl)methylsulfonyl]-3,5-difluoroaniline (PubChem CID 107885871) has the molecular formula C13H9ClF3NO2S and a molecular weight of 335.73 g/mol. Its IUPAC name is 4-[(4-chloro-3-fluorophenyl)methylsulfonyl]-3,5-difluoroaniline.

Molecular Properties

Compound Name4-[(4-chloro-3-fluorophenyl)methylsulfonyl]-3,5-difluoroaniline
PubChem CID107885871
Molecular FormulaC13H9ClF3NO2S
Molecular Weight335.73 g/mol
Exact Mass335.00
IUPAC Name4-[(4-chloro-3-fluorophenyl)methylsulfonyl]-3,5-difluoroaniline
SMILESNc1cc(F)c(S(=O)(=O)Cc2ccc(Cl)c(F)c2)c(F)c1
InChIInChI=1S/C13H9ClF3NO2S/c14-9-2-1-7(3-10(9)15)6-21(19,20)13-11(16)4-8(18)5-12(13)17/h1-5H,6,18H2
InChIKeyKFIMQPMFIBPTOR-UHFFFAOYSA-N
XLogP3.31
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.73
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(4-chloro-3-fluorophenyl)methylsulfonyl]-3,5-difluoroaniline?
The IUPAC name of 4-[(4-chloro-3-fluorophenyl)methylsulfonyl]-3,5-difluoroaniline (CID 107885871) is 4-[(4-chloro-3-fluorophenyl)methylsulfonyl]-3,5-difluoroaniline.
What is the SMILES notation for 4-[(4-chloro-3-fluorophenyl)methylsulfonyl]-3,5-difluoroaniline?
The canonical SMILES for 4-[(4-chloro-3-fluorophenyl)methylsulfonyl]-3,5-difluoroaniline is Nc1cc(F)c(S(=O)(=O)Cc2ccc(Cl)c(F)c2)c(F)c1.
What is the InChIKey of 4-[(4-chloro-3-fluorophenyl)methylsulfonyl]-3,5-difluoroaniline?
The InChIKey is KFIMQPMFIBPTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3NO2S/c14-9-2-1-7(3-10(9)15)6-21(19,20)13-11(16)4-8(18)5-12(13)17/h1-5H,6,18H2.
What are the key properties of 4-[(4-chloro-3-fluorophenyl)methylsulfonyl]-3,5-difluoroaniline?
4-[(4-chloro-3-fluorophenyl)methylsulfonyl]-3,5-difluoroaniline has a molecular weight of 335.73 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-fluorophenyl)methylsulfonyl]-3,5-difluoroaniline is sourced from PubChem (CID 107885871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).