N-(2,2-dimethylbutyl)-4-fluoro-2-(trifluoromethylsulfonyl)aniline

C13H17F4NO2S — CID 103462427

IUPACN-(2,2-dimethylbutyl)-4-fluoro-2-(trifluoromethylsulfonyl)aniline
SMILESCCC(C)(C)CNc1ccc(F)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H17F4NO2S/c1-4-12(2,3)8-18-10-6-5-9(14)7-11(10)21(19,20)13(15,16)17/h5-7,18H,4,8H2,1-3H3
InChIKeyUZWUZBIITBNDIQ-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.97
Rot. Bonds5

About N-(2,2-dimethylbutyl)-4-fluoro-2-(trifluoromethylsulfonyl)aniline

N-(2,2-dimethylbutyl)-4-fluoro-2-(trifluoromethylsulfonyl)aniline (PubChem CID 103462427) has the molecular formula C13H17F4NO2S and a molecular weight of 327.34 g/mol. Its IUPAC name is N-(2,2-dimethylbutyl)-4-fluoro-2-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-(2,2-dimethylbutyl)-4-fluoro-2-(trifluoromethylsulfonyl)aniline
PubChem CID103462427
Molecular FormulaC13H17F4NO2S
Molecular Weight327.34 g/mol
Exact Mass327.09
IUPAC NameN-(2,2-dimethylbutyl)-4-fluoro-2-(trifluoromethylsulfonyl)aniline
SMILESCCC(C)(C)CNc1ccc(F)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H17F4NO2S/c1-4-12(2,3)8-18-10-6-5-9(14)7-11(10)21(19,20)13(15,16)17/h5-7,18H,4,8H2,1-3H3
InChIKeyUZWUZBIITBNDIQ-UHFFFAOYSA-N
XLogP3.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]acetate
CID 62892305
2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethanol
CID 55129525
N-ethyl-N'-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]propane-1,3-diamine
CID 62893183
3-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]-2-methylpropan-1-ol
CID 62868100
4-fluoro-N-prop-2-enyl-2-(trifluoromethylsulfonyl)aniline
CID 62866721
2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]-N,N-dimethylacetamide
CID 62867932
4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethylsulfonyl)aniline
CID 133284902
2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]-N-(2-methylpropyl)acetamide
CID 133284643
1-[4-[2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethyl]piperazin-1-yl]ethanone
CID 133283161
4-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline
CID 133283529
4-fluoro-N-(1-methoxypropan-2-yl)-2-(trifluoromethylsulfonyl)aniline
CID 62891619
4-fluoro-N-(2H-tetrazol-5-ylmethyl)-2-(trifluoromethylsulfonyl)aniline
CID 62892667

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylbutyl)-4-fluoro-2-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-(2,2-dimethylbutyl)-4-fluoro-2-(trifluoromethylsulfonyl)aniline (CID 103462427) is N-(2,2-dimethylbutyl)-4-fluoro-2-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-(2,2-dimethylbutyl)-4-fluoro-2-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-(2,2-dimethylbutyl)-4-fluoro-2-(trifluoromethylsulfonyl)aniline is CCC(C)(C)CNc1ccc(F)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-(2,2-dimethylbutyl)-4-fluoro-2-(trifluoromethylsulfonyl)aniline?
The InChIKey is UZWUZBIITBNDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4NO2S/c1-4-12(2,3)8-18-10-6-5-9(14)7-11(10)21(19,20)13(15,16)17/h5-7,18H,4,8H2,1-3H3.
What are the key properties of N-(2,2-dimethylbutyl)-4-fluoro-2-(trifluoromethylsulfonyl)aniline?
N-(2,2-dimethylbutyl)-4-fluoro-2-(trifluoromethylsulfonyl)aniline has a molecular weight of 327.34 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylbutyl)-4-fluoro-2-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 103462427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).