N-[3-(diethylamino)-4-ethylphenyl]-1,1,1-trifluoromethanesulfonamide

C13H19F3N2O2S — CID 20682704

IUPACN-[3-(diethylamino)-4-ethylphenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCc1ccc(NS(=O)(=O)C(F)(F)F)cc1N(CC)CC
InChIInChI=1S/C13H19F3N2O2S/c1-4-10-7-8-11(9-12(10)18(5-2)6-3)17-21(19,20)13(14,15)16/h7-9,17H,4-6H2,1-3H3
InChIKeyGMHOAKJIWULYER-UHFFFAOYSA-N
MW324.37 g/mol
LogP3.36
Rot. Bonds6

About N-[3-(diethylamino)-4-ethylphenyl]-1,1,1-trifluoromethanesulfonamide

N-[3-(diethylamino)-4-ethylphenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 20682704) has the molecular formula C13H19F3N2O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is N-[3-(diethylamino)-4-ethylphenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[3-(diethylamino)-4-ethylphenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID20682704
Molecular FormulaC13H19F3N2O2S
Molecular Weight324.37 g/mol
Exact Mass324.11
IUPAC NameN-[3-(diethylamino)-4-ethylphenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCc1ccc(NS(=O)(=O)C(F)(F)F)cc1N(CC)CC
InChIInChI=1S/C13H19F3N2O2S/c1-4-10-7-8-11(9-12(10)18(5-2)6-3)17-21(19,20)13(14,15)16/h7-9,17H,4-6H2,1-3H3
InChIKeyGMHOAKJIWULYER-UHFFFAOYSA-N
XLogP3.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)-4-ethylphenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[3-(diethylamino)-4-ethylphenyl]-1,1,1-trifluoromethanesulfonamide (CID 20682704) is N-[3-(diethylamino)-4-ethylphenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[3-(diethylamino)-4-ethylphenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[3-(diethylamino)-4-ethylphenyl]-1,1,1-trifluoromethanesulfonamide is CCc1ccc(NS(=O)(=O)C(F)(F)F)cc1N(CC)CC.
What is the InChIKey of N-[3-(diethylamino)-4-ethylphenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is GMHOAKJIWULYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O2S/c1-4-10-7-8-11(9-12(10)18(5-2)6-3)17-21(19,20)13(14,15)16/h7-9,17H,4-6H2,1-3H3.
What are the key properties of N-[3-(diethylamino)-4-ethylphenyl]-1,1,1-trifluoromethanesulfonamide?
N-[3-(diethylamino)-4-ethylphenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 324.37 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)-4-ethylphenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 20682704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).