1-[4-(difluoromethylsulfonyl)anilino]-2-methylbutan-2-ol

C12H17F2NO3S — CID 63963191

IUPAC1-[4-(difluoromethylsulfonyl)anilino]-2-methylbutan-2-ol
SMILESCCC(C)(O)CNc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C12H17F2NO3S/c1-3-12(2,16)8-15-9-4-6-10(7-5-9)19(17,18)11(13)14/h4-7,11,15-16H,3,8H2,1-2H3
InChIKeyNNXFAQCFXJJNJF-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.26
Rot. Bonds6

About 1-[4-(difluoromethylsulfonyl)anilino]-2-methylbutan-2-ol

1-[4-(difluoromethylsulfonyl)anilino]-2-methylbutan-2-ol (PubChem CID 63963191) has the molecular formula C12H17F2NO3S and a molecular weight of 293.33 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfonyl)anilino]-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfonyl)anilino]-2-methylbutan-2-ol
PubChem CID63963191
Molecular FormulaC12H17F2NO3S
Molecular Weight293.33 g/mol
Exact Mass293.09
IUPAC Name1-[4-(difluoromethylsulfonyl)anilino]-2-methylbutan-2-ol
SMILESCCC(C)(O)CNc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C12H17F2NO3S/c1-3-12(2,16)8-15-9-4-6-10(7-5-9)19(17,18)11(13)14/h4-7,11,15-16H,3,8H2,1-2H3
InChIKeyNNXFAQCFXJJNJF-UHFFFAOYSA-N
XLogP2.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methanesulfonyl-N-(propan-2-yl)aniline
CID 28453403
N-ethyl-2-fluoro-4-methanesulfonylaniline
CID 91476749
2-Propanol, 1-(p-sulfanilylanilino)-
CID 3063463
N-methyl-4-trifluoromethanesulfonylaniline
CID 43427590
4-(difluoromethylsulfonyl)-N-(2-methyl-2-morpholin-4-ylpropyl)aniline
CID 47046016
2-[4-(Ethylamino)benzene-1-sulfonyl]ethan-1-ol
CID 46856333
2-fluoro-N-(3-methoxypropyl)-4-methylsulfonylaniline
CID 3286265
N-[(1-methylpyrrolidin-3-yl)methyl]-4-(trifluoromethylsulfonyl)aniline
CID 53517316
2,3-Dimethyl-1-(4-methylsulfonylanilino)pentan-2-ol
CID 75484588
2-Methyl-4-(3-methylsulfonylanilino)butan-2-ol
CID 75485071
2,2-difluoro-N'-(2-fluoro-4-methylsulfonylphenyl)propane-1,3-diamine
CID 121665016
Benzenamine, N-2-propyn-1-yl-4-[(trifluoromethyl)sulfonyl]-
CID 10730235

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfonyl)anilino]-2-methylbutan-2-ol?
The IUPAC name of 1-[4-(difluoromethylsulfonyl)anilino]-2-methylbutan-2-ol (CID 63963191) is 1-[4-(difluoromethylsulfonyl)anilino]-2-methylbutan-2-ol.
What is the SMILES notation for 1-[4-(difluoromethylsulfonyl)anilino]-2-methylbutan-2-ol?
The canonical SMILES for 1-[4-(difluoromethylsulfonyl)anilino]-2-methylbutan-2-ol is CCC(C)(O)CNc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethylsulfonyl)anilino]-2-methylbutan-2-ol?
The InChIKey is NNXFAQCFXJJNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO3S/c1-3-12(2,16)8-15-9-4-6-10(7-5-9)19(17,18)11(13)14/h4-7,11,15-16H,3,8H2,1-2H3.
What are the key properties of 1-[4-(difluoromethylsulfonyl)anilino]-2-methylbutan-2-ol?
1-[4-(difluoromethylsulfonyl)anilino]-2-methylbutan-2-ol has a molecular weight of 293.33 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfonyl)anilino]-2-methylbutan-2-ol is sourced from PubChem (CID 63963191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).