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

C12H17F3N2O2S — CID 20682707

IUPACN-[3-(diethylamino)-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCN(CC)c1cc(NS(=O)(=O)C(F)(F)F)ccc1C
InChIInChI=1S/C12H17F3N2O2S/c1-4-17(5-2)11-8-10(7-6-9(11)3)16-20(18,19)12(13,14)15/h6-8,16H,4-5H2,1-3H3
InChIKeyUGNMIBIIRSWNOJ-UHFFFAOYSA-N
MW310.34 g/mol
LogP3.10
Rot. Bonds5

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

N-[3-(diethylamino)-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 20682707) has the molecular formula C12H17F3N2O2S and a molecular weight of 310.34 g/mol. Its IUPAC name is N-[3-(diethylamino)-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[3-(diethylamino)-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID20682707
Molecular FormulaC12H17F3N2O2S
Molecular Weight310.34 g/mol
Exact Mass310.10
IUPAC NameN-[3-(diethylamino)-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCN(CC)c1cc(NS(=O)(=O)C(F)(F)F)ccc1C
InChIInChI=1S/C12H17F3N2O2S/c1-4-17(5-2)11-8-10(7-6-9(11)3)16-20(18,19)12(13,14)15/h6-8,16H,4-5H2,1-3H3
InChIKeyUGNMIBIIRSWNOJ-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-[3-(diethylamino)-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[3-(diethylamino)-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide (CID 20682707) is N-[3-(diethylamino)-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[3-(diethylamino)-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[3-(diethylamino)-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide is CCN(CC)c1cc(NS(=O)(=O)C(F)(F)F)ccc1C.
What is the InChIKey of N-[3-(diethylamino)-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is UGNMIBIIRSWNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2S/c1-4-17(5-2)11-8-10(7-6-9(11)3)16-20(18,19)12(13,14)15/h6-8,16H,4-5H2,1-3H3.
What are the key properties of N-[3-(diethylamino)-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
N-[3-(diethylamino)-4-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-[3-(diethylamino)-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 20682707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).