N-tert-butyl-4-methyl-2-(trifluoromethyl)benzenesulfinamide;ethane

C16H28F3NOS — CID 144567360

IUPACN-tert-butyl-4-methyl-2-(trifluoromethyl)benzenesulfinamide;ethane
SMILESCC.CC.Cc1ccc(S(=O)NC(C)(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C12H16F3NOS.2C2H6/c1-8-5-6-10(9(7-8)12(13,14)15)18(17)16-11(2,3)4;2*1-2/h5-7,16H,1-4H3;2*1-2H3
InChIKeyIFFWSGHUYPPJFU-UHFFFAOYSA-N
MW339.47 g/mol
LogP5.48
Rot. Bonds2

About N-tert-butyl-4-methyl-2-(trifluoromethyl)benzenesulfinamide;ethane

N-tert-butyl-4-methyl-2-(trifluoromethyl)benzenesulfinamide;ethane (PubChem CID 144567360) has the molecular formula C16H28F3NOS and a molecular weight of 339.47 g/mol. Its IUPAC name is N-tert-butyl-4-methyl-2-(trifluoromethyl)benzenesulfinamide;ethane.

Molecular Properties

Compound NameN-tert-butyl-4-methyl-2-(trifluoromethyl)benzenesulfinamide;ethane
PubChem CID144567360
Molecular FormulaC16H28F3NOS
Molecular Weight339.47 g/mol
Exact Mass339.18
IUPAC NameN-tert-butyl-4-methyl-2-(trifluoromethyl)benzenesulfinamide;ethane
SMILESCC.CC.Cc1ccc(S(=O)NC(C)(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C12H16F3NOS.2C2H6/c1-8-5-6-10(9(7-8)12(13,14)15)18(17)16-11(2,3)4;2*1-2/h5-7,16H,1-4H3;2*1-2H3
InChIKeyIFFWSGHUYPPJFU-UHFFFAOYSA-N
XLogP5.48
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.47
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-methyl-2-(trifluoromethyl)benzenesulfinate
CID 174375406
2-ethyl-4-methyl-1-(trifluoromethyl)benzene
CID 89088576
2,4-dimethyl-1-[4-methyl-2-(trifluoromethyl)phenyl]benzene
CID 20697245
4-methyl-2-(trifluoromethyl)aniline
CID 2737710
1-(2-fluoro-4-methylphenyl)-4-methyl-2-(trifluoromethyl)benzene
CID 20744040
1-(fluoromethyl)-4-methyl-2-(trifluoromethyl)benzene
CID 91883597
4-methyl-1-[4-methyl-2-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)benzene
CID 54396173
1-cyclopropyl-4-methyl-2-(trifluoromethyl)benzene
CID 118269320
4-methyl-2-(trifluoromethyl)benzoyl chloride
CID 2775606
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
1-(cyclobuten-1-yl)-4-methyl-2-(trifluoromethyl)benzene
CID 159168162
1,2-dimethyl-3-(trifluoromethyl)benzene;1,4-dimethyl-2-(trifluoromethyl)benzene;ethane
CID 165397677

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-methyl-2-(trifluoromethyl)benzenesulfinamide;ethane?
The IUPAC name of N-tert-butyl-4-methyl-2-(trifluoromethyl)benzenesulfinamide;ethane (CID 144567360) is N-tert-butyl-4-methyl-2-(trifluoromethyl)benzenesulfinamide;ethane.
What is the SMILES notation for N-tert-butyl-4-methyl-2-(trifluoromethyl)benzenesulfinamide;ethane?
The canonical SMILES for N-tert-butyl-4-methyl-2-(trifluoromethyl)benzenesulfinamide;ethane is CC.CC.Cc1ccc(S(=O)NC(C)(C)C)c(C(F)(F)F)c1.
What is the InChIKey of N-tert-butyl-4-methyl-2-(trifluoromethyl)benzenesulfinamide;ethane?
The InChIKey is IFFWSGHUYPPJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NOS.2C2H6/c1-8-5-6-10(9(7-8)12(13,14)15)18(17)16-11(2,3)4;2*1-2/h5-7,16H,1-4H3;2*1-2H3.
What are the key properties of N-tert-butyl-4-methyl-2-(trifluoromethyl)benzenesulfinamide;ethane?
N-tert-butyl-4-methyl-2-(trifluoromethyl)benzenesulfinamide;ethane has a molecular weight of 339.47 g/mol, XLogP of 5.48, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-methyl-2-(trifluoromethyl)benzenesulfinamide;ethane is sourced from PubChem (CID 144567360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).