2-fluoro-5-methyl-N-(2-methyl-2-methylsulfonylpropyl)aniline

C12H18FNO2S — CID 84595335

IUPAC2-fluoro-5-methyl-N-(2-methyl-2-methylsulfonylpropyl)aniline
SMILESCc1ccc(F)c(NCC(C)(C)S(C)(=O)=O)c1
InChIInChI=1S/C12H18FNO2S/c1-9-5-6-10(13)11(7-9)14-8-12(2,3)17(4,15)16/h5-7,14H,8H2,1-4H3
InChIKeyVAVFESOKKFDCQO-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.37
Rot. Bonds4

About 2-fluoro-5-methyl-N-(2-methyl-2-methylsulfonylpropyl)aniline

2-fluoro-5-methyl-N-(2-methyl-2-methylsulfonylpropyl)aniline (PubChem CID 84595335) has the molecular formula C12H18FNO2S and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-fluoro-5-methyl-N-(2-methyl-2-methylsulfonylpropyl)aniline.

Molecular Properties

Compound Name2-fluoro-5-methyl-N-(2-methyl-2-methylsulfonylpropyl)aniline
PubChem CID84595335
Molecular FormulaC12H18FNO2S
Molecular Weight259.35 g/mol
Exact Mass259.10
IUPAC Name2-fluoro-5-methyl-N-(2-methyl-2-methylsulfonylpropyl)aniline
SMILESCc1ccc(F)c(NCC(C)(C)S(C)(=O)=O)c1
InChIInChI=1S/C12H18FNO2S/c1-9-5-6-10(13)11(7-9)14-8-12(2,3)17(4,15)16/h5-7,14H,8H2,1-4H3
InChIKeyVAVFESOKKFDCQO-UHFFFAOYSA-N
XLogP2.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methyl-N-(2-methyl-2-methylsulfonylpropyl)aniline?
The IUPAC name of 2-fluoro-5-methyl-N-(2-methyl-2-methylsulfonylpropyl)aniline (CID 84595335) is 2-fluoro-5-methyl-N-(2-methyl-2-methylsulfonylpropyl)aniline.
What is the SMILES notation for 2-fluoro-5-methyl-N-(2-methyl-2-methylsulfonylpropyl)aniline?
The canonical SMILES for 2-fluoro-5-methyl-N-(2-methyl-2-methylsulfonylpropyl)aniline is Cc1ccc(F)c(NCC(C)(C)S(C)(=O)=O)c1.
What is the InChIKey of 2-fluoro-5-methyl-N-(2-methyl-2-methylsulfonylpropyl)aniline?
The InChIKey is VAVFESOKKFDCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2S/c1-9-5-6-10(13)11(7-9)14-8-12(2,3)17(4,15)16/h5-7,14H,8H2,1-4H3.
What are the key properties of 2-fluoro-5-methyl-N-(2-methyl-2-methylsulfonylpropyl)aniline?
2-fluoro-5-methyl-N-(2-methyl-2-methylsulfonylpropyl)aniline has a molecular weight of 259.35 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methyl-N-(2-methyl-2-methylsulfonylpropyl)aniline is sourced from PubChem (CID 84595335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).