N-[4-cyano-3-(trifluoromethylsulfonyl)phenyl]acetamide

C10H7F3N2O3S — CID 86707643

IUPACN-[4-cyano-3-(trifluoromethylsulfonyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(C#N)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C10H7F3N2O3S/c1-6(16)15-8-3-2-7(5-14)9(4-8)19(17,18)10(11,12)13/h2-4H,1H3,(H,15,16)
InChIKeyXEEQVTJTVKPTMX-UHFFFAOYSA-N
MW292.24 g/mol
LogP1.81
Rot. Bonds2

About N-[4-cyano-3-(trifluoromethylsulfonyl)phenyl]acetamide

N-[4-cyano-3-(trifluoromethylsulfonyl)phenyl]acetamide (PubChem CID 86707643) has the molecular formula C10H7F3N2O3S and a molecular weight of 292.24 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethylsulfonyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethylsulfonyl)phenyl]acetamide
PubChem CID86707643
Molecular FormulaC10H7F3N2O3S
Molecular Weight292.24 g/mol
Exact Mass292.01
IUPAC NameN-[4-cyano-3-(trifluoromethylsulfonyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(C#N)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C10H7F3N2O3S/c1-6(16)15-8-3-2-7(5-14)9(4-8)19(17,18)10(11,12)13/h2-4H,1H3,(H,15,16)
InChIKeyXEEQVTJTVKPTMX-UHFFFAOYSA-N
XLogP1.81
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.24
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethylsulfonyl)phenyl]acetamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethylsulfonyl)phenyl]acetamide (CID 86707643) is N-[4-cyano-3-(trifluoromethylsulfonyl)phenyl]acetamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethylsulfonyl)phenyl]acetamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethylsulfonyl)phenyl]acetamide is CC(=O)Nc1ccc(C#N)c(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of N-[4-cyano-3-(trifluoromethylsulfonyl)phenyl]acetamide?
The InChIKey is XEEQVTJTVKPTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O3S/c1-6(16)15-8-3-2-7(5-14)9(4-8)19(17,18)10(11,12)13/h2-4H,1H3,(H,15,16).
What are the key properties of N-[4-cyano-3-(trifluoromethylsulfonyl)phenyl]acetamide?
N-[4-cyano-3-(trifluoromethylsulfonyl)phenyl]acetamide has a molecular weight of 292.24 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethylsulfonyl)phenyl]acetamide is sourced from PubChem (CID 86707643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).