3-fluoro-N-methyl-4-(methylsulfonylmethoxy)aniline

C9H12FNO3S — CID 71179322

IUPAC3-fluoro-N-methyl-4-(methylsulfonylmethoxy)aniline
SMILESCNc1ccc(OCS(C)(=O)=O)c(F)c1
InChIInChI=1S/C9H12FNO3S/c1-11-7-3-4-9(8(10)5-7)14-6-15(2,12)13/h3-5,11H,6H2,1-2H3
InChIKeyJLHTXGKBIACQNB-UHFFFAOYSA-N
MW233.26 g/mol
LogP1.25
Rot. Bonds4

About 3-fluoro-N-methyl-4-(methylsulfonylmethoxy)aniline

3-fluoro-N-methyl-4-(methylsulfonylmethoxy)aniline (PubChem CID 71179322) has the molecular formula C9H12FNO3S and a molecular weight of 233.26 g/mol. Its IUPAC name is 3-fluoro-N-methyl-4-(methylsulfonylmethoxy)aniline.

Molecular Properties

Compound Name3-fluoro-N-methyl-4-(methylsulfonylmethoxy)aniline
PubChem CID71179322
Molecular FormulaC9H12FNO3S
Molecular Weight233.26 g/mol
Exact Mass233.05
IUPAC Name3-fluoro-N-methyl-4-(methylsulfonylmethoxy)aniline
SMILESCNc1ccc(OCS(C)(=O)=O)c(F)c1
InChIInChI=1S/C9H12FNO3S/c1-11-7-3-4-9(8(10)5-7)14-6-15(2,12)13/h3-5,11H,6H2,1-2H3
InChIKeyJLHTXGKBIACQNB-UHFFFAOYSA-N
XLogP1.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-3-fluoro-N-methylaniline
CID 68516738
3-fluoro-4-methoxy-N-methylaniline
CID 21307269
N-(4-ethoxy-3-fluorophenyl)-3-methylsulfonylpropanamide
CID 87030944
1-cyano-N-(4-ethoxy-3-fluorophenyl)methanesulfonamide
CID 113399764
N-(4-ethoxy-3-fluorophenyl)butane-1-sulfonamide
CID 110777401
N-(2-chloroethyl)-4-ethoxy-3-fluoroaniline
CID 115214595
N-(4-ethoxy-3-fluorophenyl)-2-methoxybenzenesulfonamide
CID 60533583
N-(chloromethyl)-4-ethoxy-3-fluoroaniline
CID 115262696
4-ethoxy-N-ethyl-3-fluoroaniline
CID 82490729
3,4-difluoro-N-methylaniline;ethane
CID 143398651
4-(4-tert-butylphenoxy)-3-fluoro-N-methylaniline
CID 176688686
N-(4-ethoxy-3-fluorophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 115206242

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-4-(methylsulfonylmethoxy)aniline?
The IUPAC name of 3-fluoro-N-methyl-4-(methylsulfonylmethoxy)aniline (CID 71179322) is 3-fluoro-N-methyl-4-(methylsulfonylmethoxy)aniline.
What is the SMILES notation for 3-fluoro-N-methyl-4-(methylsulfonylmethoxy)aniline?
The canonical SMILES for 3-fluoro-N-methyl-4-(methylsulfonylmethoxy)aniline is CNc1ccc(OCS(C)(=O)=O)c(F)c1.
What is the InChIKey of 3-fluoro-N-methyl-4-(methylsulfonylmethoxy)aniline?
The InChIKey is JLHTXGKBIACQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO3S/c1-11-7-3-4-9(8(10)5-7)14-6-15(2,12)13/h3-5,11H,6H2,1-2H3.
What are the key properties of 3-fluoro-N-methyl-4-(methylsulfonylmethoxy)aniline?
3-fluoro-N-methyl-4-(methylsulfonylmethoxy)aniline has a molecular weight of 233.26 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-4-(methylsulfonylmethoxy)aniline is sourced from PubChem (CID 71179322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).