N,3-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-1-amine

C13H18F3NO2S — CID 67054748

IUPACN,3-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-1-amine
SMILESCNCCC(C)(C)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H18F3NO2S/c1-12(2,7-8-17-3)20(18,19)11-6-4-5-10(9-11)13(14,15)16/h4-6,9,17H,7-8H2,1-3H3
InChIKeyWQYUTRDOUYRXJZ-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.87
Rot. Bonds5

About N,3-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-1-amine

N,3-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-1-amine (PubChem CID 67054748) has the molecular formula C13H18F3NO2S and a molecular weight of 309.35 g/mol. Its IUPAC name is N,3-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-1-amine.

Molecular Properties

Compound NameN,3-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-1-amine
PubChem CID67054748
Molecular FormulaC13H18F3NO2S
Molecular Weight309.35 g/mol
Exact Mass309.10
IUPAC NameN,3-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-1-amine
SMILESCNCCC(C)(C)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H18F3NO2S/c1-12(2,7-8-17-3)20(18,19)11-6-4-5-10(9-11)13(14,15)16/h4-6,9,17H,7-8H2,1-3H3
InChIKeyWQYUTRDOUYRXJZ-UHFFFAOYSA-N
XLogP2.87
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-1-amine?
The IUPAC name of N,3-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-1-amine (CID 67054748) is N,3-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-1-amine.
What is the SMILES notation for N,3-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-1-amine?
The canonical SMILES for N,3-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-1-amine is CNCCC(C)(C)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N,3-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-1-amine?
The InChIKey is WQYUTRDOUYRXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2S/c1-12(2,7-8-17-3)20(18,19)11-6-4-5-10(9-11)13(14,15)16/h4-6,9,17H,7-8H2,1-3H3.
What are the key properties of N,3-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-1-amine?
N,3-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-1-amine has a molecular weight of 309.35 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-1-amine is sourced from PubChem (CID 67054748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).