2-[(2-chloro-5-fluorophenyl)methylsulfonyl]-4-fluoroaniline

C13H10ClF2NO2S — CID 102621897

IUPAC2-[(2-chloro-5-fluorophenyl)methylsulfonyl]-4-fluoroaniline
SMILESNc1ccc(F)cc1S(=O)(=O)Cc1cc(F)ccc1Cl
InChIInChI=1S/C13H10ClF2NO2S/c14-11-3-1-9(15)5-8(11)7-20(18,19)13-6-10(16)2-4-12(13)17/h1-6H,7,17H2
InChIKeyNWGAUZLTIUCNSI-UHFFFAOYSA-N
MW317.74 g/mol
LogP3.17
Rot. Bonds3

About 2-[(2-chloro-5-fluorophenyl)methylsulfonyl]-4-fluoroaniline

2-[(2-chloro-5-fluorophenyl)methylsulfonyl]-4-fluoroaniline (PubChem CID 102621897) has the molecular formula C13H10ClF2NO2S and a molecular weight of 317.74 g/mol. Its IUPAC name is 2-[(2-chloro-5-fluorophenyl)methylsulfonyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-[(2-chloro-5-fluorophenyl)methylsulfonyl]-4-fluoroaniline
PubChem CID102621897
Molecular FormulaC13H10ClF2NO2S
Molecular Weight317.74 g/mol
Exact Mass317.01
IUPAC Name2-[(2-chloro-5-fluorophenyl)methylsulfonyl]-4-fluoroaniline
SMILESNc1ccc(F)cc1S(=O)(=O)Cc1cc(F)ccc1Cl
InChIInChI=1S/C13H10ClF2NO2S/c14-11-3-1-9(15)5-8(11)7-20(18,19)13-6-10(16)2-4-12(13)17/h1-6H,7,17H2
InChIKeyNWGAUZLTIUCNSI-UHFFFAOYSA-N
XLogP3.17
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.74
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-4-methylaniline
CID 81182884
2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]-4-fluoroaniline
CID 81192658
4-fluoro-2-[(4-iodophenyl)methylsulfonyl]aniline
CID 81182836
4-fluoro-2-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline
CID 81192768
2-[(2-chlorophenyl)methylsulfonylmethyl]-4-fluoroaniline
CID 103288816
[2-[(2,5-dichlorophenyl)sulfonylmethyl]-5-fluorophenyl]methanamine
CID 64697782
4-fluoro-2-(2,2,2-trifluoroethylsulfonyl)aniline
CID 81183095
2-(2-amino-5-fluorophenyl)sulfonylacetamide
CID 81182832
4-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline
CID 104795740
4-bromo-2-[(2,4-dichlorophenyl)methylsulfonyl]aniline
CID 81207755
3-chloro-2-[(2,4-difluorophenyl)methylsulfonyl]aniline
CID 81181540
4-fluoro-2-(4-methylpentylsulfonyl)aniline
CID 83163308

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-fluorophenyl)methylsulfonyl]-4-fluoroaniline?
The IUPAC name of 2-[(2-chloro-5-fluorophenyl)methylsulfonyl]-4-fluoroaniline (CID 102621897) is 2-[(2-chloro-5-fluorophenyl)methylsulfonyl]-4-fluoroaniline.
What is the SMILES notation for 2-[(2-chloro-5-fluorophenyl)methylsulfonyl]-4-fluoroaniline?
The canonical SMILES for 2-[(2-chloro-5-fluorophenyl)methylsulfonyl]-4-fluoroaniline is Nc1ccc(F)cc1S(=O)(=O)Cc1cc(F)ccc1Cl.
What is the InChIKey of 2-[(2-chloro-5-fluorophenyl)methylsulfonyl]-4-fluoroaniline?
The InChIKey is NWGAUZLTIUCNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2NO2S/c14-11-3-1-9(15)5-8(11)7-20(18,19)13-6-10(16)2-4-12(13)17/h1-6H,7,17H2.
What are the key properties of 2-[(2-chloro-5-fluorophenyl)methylsulfonyl]-4-fluoroaniline?
2-[(2-chloro-5-fluorophenyl)methylsulfonyl]-4-fluoroaniline has a molecular weight of 317.74 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-fluorophenyl)methylsulfonyl]-4-fluoroaniline is sourced from PubChem (CID 102621897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).