4-[2-(difluoromethylsulfonyl)anilino]-3,3-dimethylbutan-1-ol

C13H19F2NO3S — CID 103705332

IUPAC4-[2-(difluoromethylsulfonyl)anilino]-3,3-dimethylbutan-1-ol
SMILESCC(C)(CCO)CNc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C13H19F2NO3S/c1-13(2,7-8-17)9-16-10-5-3-4-6-11(10)20(18,19)12(14)15/h3-6,12,16-17H,7-9H2,1-2H3
InChIKeyPIUBKRIWTSBQIR-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.50
Rot. Bonds7

About 4-[2-(difluoromethylsulfonyl)anilino]-3,3-dimethylbutan-1-ol

4-[2-(difluoromethylsulfonyl)anilino]-3,3-dimethylbutan-1-ol (PubChem CID 103705332) has the molecular formula C13H19F2NO3S and a molecular weight of 307.36 g/mol. Its IUPAC name is 4-[2-(difluoromethylsulfonyl)anilino]-3,3-dimethylbutan-1-ol.

Molecular Properties

Compound Name4-[2-(difluoromethylsulfonyl)anilino]-3,3-dimethylbutan-1-ol
PubChem CID103705332
Molecular FormulaC13H19F2NO3S
Molecular Weight307.36 g/mol
Exact Mass307.11
IUPAC Name4-[2-(difluoromethylsulfonyl)anilino]-3,3-dimethylbutan-1-ol
SMILESCC(C)(CCO)CNc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C13H19F2NO3S/c1-13(2,7-8-17)9-16-10-5-3-4-6-11(10)20(18,19)12(14)15/h3-6,12,16-17H,7-9H2,1-2H3
InChIKeyPIUBKRIWTSBQIR-UHFFFAOYSA-N
XLogP2.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(difluoromethylsulfonyl)anilino]-2,2-dimethylpropanoic acid
CID 115427654
3-[2-(difluoromethylsulfonyl)anilino]propan-1-ol
CID 43455403
3-[2-(difluoromethylsulfonyl)anilino]propane-1,2-diol
CID 66177121
N-tert-butyl-2-[2-(difluoromethylsulfonyl)anilino]acetamide
CID 78954690
2-(difluoromethylsulfonyl)-N-(2-methylsulfonylethyl)aniline
CID 54934651
N-[2-(difluoromethylsulfonyl)phenyl]-2,2-dimethylpropanamide
CID 60630209
N-(4-chloro-2,2-dimethylbutyl)-2-(trifluoromethylsulfonyl)aniline
CID 106141852
N-(1-chloro-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)aniline
CID 65027513
2-N-[2-(difluoromethylsulfonyl)phenyl]-2-methylpropane-1,2-diamine
CID 63194149
2-[(3-hydroxy-2,2-dimethylpropyl)amino]benzenesulfonamide
CID 115360899
2-amino-N-[2-(difluoromethylsulfonyl)phenyl]-2-methylpentanamide
CID 60846853
3-[2-(difluoromethylsulfonyl)anilino]-N,N-dimethylpropanamide
CID 60925281

Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethylsulfonyl)anilino]-3,3-dimethylbutan-1-ol?
The IUPAC name of 4-[2-(difluoromethylsulfonyl)anilino]-3,3-dimethylbutan-1-ol (CID 103705332) is 4-[2-(difluoromethylsulfonyl)anilino]-3,3-dimethylbutan-1-ol.
What is the SMILES notation for 4-[2-(difluoromethylsulfonyl)anilino]-3,3-dimethylbutan-1-ol?
The canonical SMILES for 4-[2-(difluoromethylsulfonyl)anilino]-3,3-dimethylbutan-1-ol is CC(C)(CCO)CNc1ccccc1S(=O)(=O)C(F)F.
What is the InChIKey of 4-[2-(difluoromethylsulfonyl)anilino]-3,3-dimethylbutan-1-ol?
The InChIKey is PIUBKRIWTSBQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO3S/c1-13(2,7-8-17)9-16-10-5-3-4-6-11(10)20(18,19)12(14)15/h3-6,12,16-17H,7-9H2,1-2H3.
What are the key properties of 4-[2-(difluoromethylsulfonyl)anilino]-3,3-dimethylbutan-1-ol?
4-[2-(difluoromethylsulfonyl)anilino]-3,3-dimethylbutan-1-ol has a molecular weight of 307.36 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethylsulfonyl)anilino]-3,3-dimethylbutan-1-ol is sourced from PubChem (CID 103705332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).