N-(2,4-dimethylphenyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide

C13H16F3NO3S — CID 122145501

IUPACN-(2,4-dimethylphenyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide
SMILESCc1ccc(NC(=O)CS(=O)(=O)CCC(F)(F)F)c(C)c1
InChIInChI=1S/C13H16F3NO3S/c1-9-3-4-11(10(2)7-9)17-12(18)8-21(19,20)6-5-13(14,15)16/h3-4,7H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyMTFGPZXSNGAJDT-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.61
Rot. Bonds5

About N-(2,4-dimethylphenyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide

N-(2,4-dimethylphenyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide (PubChem CID 122145501) has the molecular formula C13H16F3NO3S and a molecular weight of 323.34 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide
PubChem CID122145501
Molecular FormulaC13H16F3NO3S
Molecular Weight323.34 g/mol
Exact Mass323.08
IUPAC NameN-(2,4-dimethylphenyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide
SMILESCc1ccc(NC(=O)CS(=O)(=O)CCC(F)(F)F)c(C)c1
InChIInChI=1S/C13H16F3NO3S/c1-9-3-4-11(10(2)7-9)17-12(18)8-21(19,20)6-5-13(14,15)16/h3-4,7H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyMTFGPZXSNGAJDT-UHFFFAOYSA-N
XLogP2.61
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide (CID 122145501) is N-(2,4-dimethylphenyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide is Cc1ccc(NC(=O)CS(=O)(=O)CCC(F)(F)F)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide?
The InChIKey is MTFGPZXSNGAJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3S/c1-9-3-4-11(10(2)7-9)17-12(18)8-21(19,20)6-5-13(14,15)16/h3-4,7H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of N-(2,4-dimethylphenyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide?
N-(2,4-dimethylphenyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide has a molecular weight of 323.34 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide is sourced from PubChem (CID 122145501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).