2-ethyl-6-fluoro-4-methylsulfonylaniline

C9H12FNO2S — CID 126485252

IUPAC2-ethyl-6-fluoro-4-methylsulfonylaniline
SMILESCCc1cc(S(C)(=O)=O)cc(F)c1N
InChIInChI=1S/C9H12FNO2S/c1-3-6-4-7(14(2,12)13)5-8(10)9(6)11/h4-5H,3,11H2,1-2H3
InChIKeyXSTOAJRTCCUGGK-UHFFFAOYSA-N
MW217.26 g/mol
LogP1.37
Rot. Bonds2

About 2-ethyl-6-fluoro-4-methylsulfonylaniline

2-ethyl-6-fluoro-4-methylsulfonylaniline (PubChem CID 126485252) has the molecular formula C9H12FNO2S and a molecular weight of 217.26 g/mol. Its IUPAC name is 2-ethyl-6-fluoro-4-methylsulfonylaniline.

Molecular Properties

Compound Name2-ethyl-6-fluoro-4-methylsulfonylaniline
PubChem CID126485252
Molecular FormulaC9H12FNO2S
Molecular Weight217.26 g/mol
Exact Mass217.06
IUPAC Name2-ethyl-6-fluoro-4-methylsulfonylaniline
SMILESCCc1cc(S(C)(=O)=O)cc(F)c1N
InChIInChI=1S/C9H12FNO2S/c1-3-6-4-7(14(2,12)13)5-8(10)9(6)11/h4-5H,3,11H2,1-2H3
InChIKeyXSTOAJRTCCUGGK-UHFFFAOYSA-N
XLogP1.37
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 51.37
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-difluoro-5-methylsulfonylphenyl)methanesulfonyl chloride
CID 117490052
3-(2,3-difluoro-5-methylsulfonylphenyl)propan-1-amine
CID 117375869
3-(2,3-difluoro-5-methylsulfonylphenyl)propan-1-ol
CID 117378649
3-(2-fluoro-4-methylsulfonylphenyl)propan-1-amine
CID 84794355
2-(2,3-difluoro-5-methylsulfonylphenyl)propan-1-amine
CID 117375876
(2,3-dimethyl-5-methylsulfonylphenyl)methanamine
CID 117304486
3-amino-1-(2,3-difluoro-5-methylsulfonylphenyl)propan-1-one
CID 117412069
1-(4-ethyl-3-fluorophenyl)-4-methylsulfonylpyridin-2-one
CID 130252908
(2,6-difluoro-4-methylsulfonylphenyl)thiourea
CID 169359581
2,6-diethylbenzene-1,4-diamine
CID 10154207
2,3-diethyl-5-methylsulfonylpyridine
CID 118464150
2-[(2,3-difluoro-5-methylsulfonylphenyl)methyl]piperidine
CID 117467481

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-fluoro-4-methylsulfonylaniline?
The IUPAC name of 2-ethyl-6-fluoro-4-methylsulfonylaniline (CID 126485252) is 2-ethyl-6-fluoro-4-methylsulfonylaniline.
What is the SMILES notation for 2-ethyl-6-fluoro-4-methylsulfonylaniline?
The canonical SMILES for 2-ethyl-6-fluoro-4-methylsulfonylaniline is CCc1cc(S(C)(=O)=O)cc(F)c1N.
What is the InChIKey of 2-ethyl-6-fluoro-4-methylsulfonylaniline?
The InChIKey is XSTOAJRTCCUGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO2S/c1-3-6-4-7(14(2,12)13)5-8(10)9(6)11/h4-5H,3,11H2,1-2H3.
What are the key properties of 2-ethyl-6-fluoro-4-methylsulfonylaniline?
2-ethyl-6-fluoro-4-methylsulfonylaniline has a molecular weight of 217.26 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-fluoro-4-methylsulfonylaniline is sourced from PubChem (CID 126485252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).