3-fluoro-5-[(2-fluorophenyl)sulfonylmethyl]aniline

C13H11F2NO2S — CID 112648307

IUPAC3-fluoro-5-[(2-fluorophenyl)sulfonylmethyl]aniline
SMILESNc1cc(F)cc(CS(=O)(=O)c2ccccc2F)c1
InChIInChI=1S/C13H11F2NO2S/c14-10-5-9(6-11(16)7-10)8-19(17,18)13-4-2-1-3-12(13)15/h1-7H,8,16H2
InChIKeyZXWLFRKFCDEDFR-UHFFFAOYSA-N
MW283.30 g/mol
LogP2.52
Rot. Bonds3

About 3-fluoro-5-[(2-fluorophenyl)sulfonylmethyl]aniline

3-fluoro-5-[(2-fluorophenyl)sulfonylmethyl]aniline (PubChem CID 112648307) has the molecular formula C13H11F2NO2S and a molecular weight of 283.30 g/mol. Its IUPAC name is 3-fluoro-5-[(2-fluorophenyl)sulfonylmethyl]aniline.

Molecular Properties

Compound Name3-fluoro-5-[(2-fluorophenyl)sulfonylmethyl]aniline
PubChem CID112648307
Molecular FormulaC13H11F2NO2S
Molecular Weight283.30 g/mol
Exact Mass283.05
IUPAC Name3-fluoro-5-[(2-fluorophenyl)sulfonylmethyl]aniline
SMILESNc1cc(F)cc(CS(=O)(=O)c2ccccc2F)c1
InChIInChI=1S/C13H11F2NO2S/c14-10-5-9(6-11(16)7-10)8-19(17,18)13-4-2-1-3-12(13)15/h1-7H,8,16H2
InChIKeyZXWLFRKFCDEDFR-UHFFFAOYSA-N
XLogP2.52
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.52
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-[(3,5-difluorophenyl)methylsulfonyl]-5-fluoroaniline
CID 105411581
3-fluoro-5-[(4-methoxyphenyl)sulfonylmethyl]aniline
CID 115980924
3-(cyclopentylsulfonylmethyl)-5-fluoroaniline
CID 112648355
3-(cyclohexylsulfonylmethyl)-5-fluoroaniline
CID 112648336
4-fluoro-1-[(2-fluorophenyl)sulfonylmethyl]-2-methylbenzene
CID 114349484
1-[(2-fluorophenyl)sulfonylmethyl]cyclopropan-1-amine
CID 84792737
3-[(2-bromophenyl)sulfonylmethyl]aniline
CID 43382276
3-(butylsulfonylmethyl)-5-fluoroaniline
CID 112648326
3-[(3-fluorophenyl)methylsulfonyl]-4-methylaniline
CID 81190113
3-fluoro-5-(pyridin-2-ylmethylsulfonyl)aniline
CID 81183876
3-fluoro-4-(pyridin-2-ylmethylsulfonyl)aniline
CID 81192175
[3-[(2,4-difluorophenyl)sulfonylmethyl]phenyl]methanamine
CID 64698419

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(2-fluorophenyl)sulfonylmethyl]aniline?
The IUPAC name of 3-fluoro-5-[(2-fluorophenyl)sulfonylmethyl]aniline (CID 112648307) is 3-fluoro-5-[(2-fluorophenyl)sulfonylmethyl]aniline.
What is the SMILES notation for 3-fluoro-5-[(2-fluorophenyl)sulfonylmethyl]aniline?
The canonical SMILES for 3-fluoro-5-[(2-fluorophenyl)sulfonylmethyl]aniline is Nc1cc(F)cc(CS(=O)(=O)c2ccccc2F)c1.
What is the InChIKey of 3-fluoro-5-[(2-fluorophenyl)sulfonylmethyl]aniline?
The InChIKey is ZXWLFRKFCDEDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO2S/c14-10-5-9(6-11(16)7-10)8-19(17,18)13-4-2-1-3-12(13)15/h1-7H,8,16H2.
What are the key properties of 3-fluoro-5-[(2-fluorophenyl)sulfonylmethyl]aniline?
3-fluoro-5-[(2-fluorophenyl)sulfonylmethyl]aniline has a molecular weight of 283.30 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(2-fluorophenyl)sulfonylmethyl]aniline is sourced from PubChem (CID 112648307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).