N-ethyl-2-fluoro-4-methylsulfonylaniline

C9H12FNO2S — CID 91476749

IUPACN-ethyl-2-fluoro-4-methylsulfonylaniline
SMILESCCNc1ccc(S(C)(=O)=O)cc1F
InChIInChI=1S/C9H12FNO2S/c1-3-11-9-5-4-7(6-8(9)10)14(2,12)13/h4-6,11H,3H2,1-2H3
InChIKeyUTXGKZQFKXUXRX-UHFFFAOYSA-N
MW217.26 g/mol
LogP1.66
Rot. Bonds3

About N-ethyl-2-fluoro-4-methylsulfonylaniline

N-ethyl-2-fluoro-4-methylsulfonylaniline (PubChem CID 91476749) has the molecular formula C9H12FNO2S and a molecular weight of 217.26 g/mol. Its IUPAC name is N-ethyl-2-fluoro-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-ethyl-2-fluoro-4-methylsulfonylaniline
PubChem CID91476749
Molecular FormulaC9H12FNO2S
Molecular Weight217.26 g/mol
Exact Mass217.06
IUPAC NameN-ethyl-2-fluoro-4-methylsulfonylaniline
SMILESCCNc1ccc(S(C)(=O)=O)cc1F
InChIInChI=1S/C9H12FNO2S/c1-3-11-9-5-4-7(6-8(9)10)14(2,12)13/h4-6,11H,3H2,1-2H3
InChIKeyUTXGKZQFKXUXRX-UHFFFAOYSA-N
XLogP1.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-fluoro-4-methylsulfonylaniline?
The IUPAC name of N-ethyl-2-fluoro-4-methylsulfonylaniline (CID 91476749) is N-ethyl-2-fluoro-4-methylsulfonylaniline.
What is the SMILES notation for N-ethyl-2-fluoro-4-methylsulfonylaniline?
The canonical SMILES for N-ethyl-2-fluoro-4-methylsulfonylaniline is CCNc1ccc(S(C)(=O)=O)cc1F.
What is the InChIKey of N-ethyl-2-fluoro-4-methylsulfonylaniline?
The InChIKey is UTXGKZQFKXUXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO2S/c1-3-11-9-5-4-7(6-8(9)10)14(2,12)13/h4-6,11H,3H2,1-2H3.
What are the key properties of N-ethyl-2-fluoro-4-methylsulfonylaniline?
N-ethyl-2-fluoro-4-methylsulfonylaniline has a molecular weight of 217.26 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-fluoro-4-methylsulfonylaniline is sourced from PubChem (CID 91476749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).