N-[5-(diethylamino)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide

C12H17F3N2O2S — CID 58663768

IUPACN-[5-(diethylamino)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCN(CC)c1ccc(C)c(NS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C12H17F3N2O2S/c1-4-17(5-2)10-7-6-9(3)11(8-10)16-20(18,19)12(13,14)15/h6-8,16H,4-5H2,1-3H3
InChIKeyJGGOYFIZPYSANL-UHFFFAOYSA-N
MW310.34 g/mol
LogP3.10
Rot. Bonds5

About N-[5-(diethylamino)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide

N-[5-(diethylamino)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 58663768) has the molecular formula C12H17F3N2O2S and a molecular weight of 310.34 g/mol. Its IUPAC name is N-[5-(diethylamino)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[5-(diethylamino)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID58663768
Molecular FormulaC12H17F3N2O2S
Molecular Weight310.34 g/mol
Exact Mass310.10
IUPAC NameN-[5-(diethylamino)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCN(CC)c1ccc(C)c(NS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C12H17F3N2O2S/c1-4-17(5-2)10-7-6-9(3)11(8-10)16-20(18,19)12(13,14)15/h6-8,16H,4-5H2,1-3H3
InChIKeyJGGOYFIZPYSANL-UHFFFAOYSA-N
XLogP3.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[5-(diethylamino)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[5-(diethylamino)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide (CID 58663768) is N-[5-(diethylamino)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[5-(diethylamino)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[5-(diethylamino)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide is CCN(CC)c1ccc(C)c(NS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of N-[5-(diethylamino)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is JGGOYFIZPYSANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2S/c1-4-17(5-2)10-7-6-9(3)11(8-10)16-20(18,19)12(13,14)15/h6-8,16H,4-5H2,1-3H3.
What are the key properties of N-[5-(diethylamino)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
N-[5-(diethylamino)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 310.34 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diethylamino)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 58663768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).