3,5-difluoro-4-(2-pyridin-4-ylethylsulfonyl)aniline

C13H12F2N2O2S — CID 61367659

IUPAC3,5-difluoro-4-(2-pyridin-4-ylethylsulfonyl)aniline
SMILESNc1cc(F)c(S(=O)(=O)CCc2ccncc2)c(F)c1
InChIInChI=1S/C13H12F2N2O2S/c14-11-7-10(16)8-12(15)13(11)20(18,19)6-3-9-1-4-17-5-2-9/h1-2,4-5,7-8H,3,6,16H2
InChIKeyNJFSMBQUZAGZFV-UHFFFAOYSA-N
MW298.31 g/mol
LogP1.96
Rot. Bonds4

About 3,5-difluoro-4-(2-pyridin-4-ylethylsulfonyl)aniline

3,5-difluoro-4-(2-pyridin-4-ylethylsulfonyl)aniline (PubChem CID 61367659) has the molecular formula C13H12F2N2O2S and a molecular weight of 298.31 g/mol. Its IUPAC name is 3,5-difluoro-4-(2-pyridin-4-ylethylsulfonyl)aniline.

Molecular Properties

Compound Name3,5-difluoro-4-(2-pyridin-4-ylethylsulfonyl)aniline
PubChem CID61367659
Molecular FormulaC13H12F2N2O2S
Molecular Weight298.31 g/mol
Exact Mass298.06
IUPAC Name3,5-difluoro-4-(2-pyridin-4-ylethylsulfonyl)aniline
SMILESNc1cc(F)c(S(=O)(=O)CCc2ccncc2)c(F)c1
InChIInChI=1S/C13H12F2N2O2S/c14-11-7-10(16)8-12(15)13(11)20(18,19)6-3-9-1-4-17-5-2-9/h1-2,4-5,7-8H,3,6,16H2
InChIKeyNJFSMBQUZAGZFV-UHFFFAOYSA-N
XLogP1.96
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(2-pyridin-4-ylethylsulfonyl)aniline?
The IUPAC name of 3,5-difluoro-4-(2-pyridin-4-ylethylsulfonyl)aniline (CID 61367659) is 3,5-difluoro-4-(2-pyridin-4-ylethylsulfonyl)aniline.
What is the SMILES notation for 3,5-difluoro-4-(2-pyridin-4-ylethylsulfonyl)aniline?
The canonical SMILES for 3,5-difluoro-4-(2-pyridin-4-ylethylsulfonyl)aniline is Nc1cc(F)c(S(=O)(=O)CCc2ccncc2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(2-pyridin-4-ylethylsulfonyl)aniline?
The InChIKey is NJFSMBQUZAGZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2S/c14-11-7-10(16)8-12(15)13(11)20(18,19)6-3-9-1-4-17-5-2-9/h1-2,4-5,7-8H,3,6,16H2.
What are the key properties of 3,5-difluoro-4-(2-pyridin-4-ylethylsulfonyl)aniline?
3,5-difluoro-4-(2-pyridin-4-ylethylsulfonyl)aniline has a molecular weight of 298.31 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(2-pyridin-4-ylethylsulfonyl)aniline is sourced from PubChem (CID 61367659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).