N-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]acetamide

C11H12F3NO2S — CID 121387242

IUPACN-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(C)c(S(=O)CC(F)(F)F)c1
InChIInChI=1S/C11H12F3NO2S/c1-7-3-4-9(15-8(2)16)5-10(7)18(17)6-11(12,13)14/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyNCAHIWCKSLRYNM-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.62
Rot. Bonds3

About N-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]acetamide

N-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]acetamide (PubChem CID 121387242) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is N-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]acetamide
PubChem CID121387242
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC NameN-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(C)c(S(=O)CC(F)(F)F)c1
InChIInChI=1S/C11H12F3NO2S/c1-7-3-4-9(15-8(2)16)5-10(7)18(17)6-11(12,13)14/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyNCAHIWCKSLRYNM-UHFFFAOYSA-N
XLogP2.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]acetamide?
The IUPAC name of N-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]acetamide (CID 121387242) is N-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]acetamide.
What is the SMILES notation for N-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]acetamide?
The canonical SMILES for N-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]acetamide is CC(=O)Nc1ccc(C)c(S(=O)CC(F)(F)F)c1.
What is the InChIKey of N-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]acetamide?
The InChIKey is NCAHIWCKSLRYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c1-7-3-4-9(15-8(2)16)5-10(7)18(17)6-11(12,13)14/h3-5H,6H2,1-2H3,(H,15,16).
What are the key properties of N-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]acetamide?
N-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]acetamide has a molecular weight of 279.28 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]acetamide is sourced from PubChem (CID 121387242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).