3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-amine

C13H18F3NO2S — CID 106584879

IUPAC3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-amine
SMILESCC(C)(C)C(N)CS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO2S/c1-12(2,3)11(17)8-20(18,19)10-6-4-9(5-7-10)13(14,15)16/h4-7,11H,8,17H2,1-3H3
InChIKeyCTHXZHGMADOSLR-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.85
Rot. Bonds3

About 3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-amine

3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-amine (PubChem CID 106584879) has the molecular formula C13H18F3NO2S and a molecular weight of 309.35 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-amine.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-amine
PubChem CID106584879
Molecular FormulaC13H18F3NO2S
Molecular Weight309.35 g/mol
Exact Mass309.10
IUPAC Name3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-amine
SMILESCC(C)(C)C(N)CS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO2S/c1-12(2,3)11(17)8-20(18,19)10-6-4-9(5-7-10)13(14,15)16/h4-7,11H,8,17H2,1-3H3
InChIKeyCTHXZHGMADOSLR-UHFFFAOYSA-N
XLogP2.85
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]sulfonylbutan-2-amine
CID 64646267
4-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-amine
CID 106584831
1-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]sulfonylethanol
CID 165397696
1-(propan-2-ylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
CID 106585563
2-amino-3-(4-tert-butylphenyl)sulfonylpropanoic acid
CID 65443030
2-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
CID 53381751
1-heptan-2-ylsulfonyl-4-(trifluoromethyl)benzene
CID 154349381
1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzene
CID 177388771
1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethylbutan-2-amine
CID 64640442
1-(2-bromophenyl)sulfonyl-3,3-dimethylbutan-2-amine
CID 64646640
N-(2-aminobutyl)-4-(trifluoromethyl)benzenesulfonamide
CID 55229724
2,3-diamino-3-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid
CID 67642786

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-amine?
The IUPAC name of 3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-amine (CID 106584879) is 3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-amine.
What is the SMILES notation for 3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-amine?
The canonical SMILES for 3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-amine is CC(C)(C)C(N)CS(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-amine?
The InChIKey is CTHXZHGMADOSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2S/c1-12(2,3)11(17)8-20(18,19)10-6-4-9(5-7-10)13(14,15)16/h4-7,11H,8,17H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-amine?
3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-amine has a molecular weight of 309.35 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-amine is sourced from PubChem (CID 106584879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).