2-methyl-1-[4-(trifluoromethylsulfonyl)anilino]butan-2-ol

C12H16F3NO3S — CID 62662886

IUPAC2-methyl-1-[4-(trifluoromethylsulfonyl)anilino]butan-2-ol
SMILESCCC(C)(O)CNc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO3S/c1-3-11(2,17)8-16-9-4-6-10(7-5-9)20(18,19)12(13,14)15/h4-7,16-17H,3,8H2,1-2H3
InChIKeyVIDYEDAVZAHJIL-UHFFFAOYSA-N
MW311.32 g/mol
LogP2.55
Rot. Bonds5

About 2-methyl-1-[4-(trifluoromethylsulfonyl)anilino]butan-2-ol

2-methyl-1-[4-(trifluoromethylsulfonyl)anilino]butan-2-ol (PubChem CID 62662886) has the molecular formula C12H16F3NO3S and a molecular weight of 311.32 g/mol. Its IUPAC name is 2-methyl-1-[4-(trifluoromethylsulfonyl)anilino]butan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[4-(trifluoromethylsulfonyl)anilino]butan-2-ol
PubChem CID62662886
Molecular FormulaC12H16F3NO3S
Molecular Weight311.32 g/mol
Exact Mass311.08
IUPAC Name2-methyl-1-[4-(trifluoromethylsulfonyl)anilino]butan-2-ol
SMILESCCC(C)(O)CNc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO3S/c1-3-11(2,17)8-16-9-4-6-10(7-5-9)20(18,19)12(13,14)15/h4-7,16-17H,3,8H2,1-2H3
InChIKeyVIDYEDAVZAHJIL-UHFFFAOYSA-N
XLogP2.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methyl-1-[4-(trifluoromethylsulfonyl)anilino]butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-1-N-[4-(trifluoromethylsulfonyl)phenyl]butane-1,2-diamine
CID 115306206
N-(2-methyl-2-methylsulfanylpropyl)-4-(trifluoromethylsulfonyl)aniline
CID 115663481
4-(trifluoromethylsulfonyl)-N-(3,3,3-trifluoropropyl)aniline
CID 63226683
2-ethyl-2-[4-(trifluoromethylsulfonyl)anilino]propane-1,3-diol
CID 103738506
methyl 2-[4-(trifluoromethylsulfonyl)anilino]acetate
CID 43427641
4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)aniline
CID 43453365
3-[4-(trifluoromethylsulfonyl)anilino]propane-1,2-diol
CID 66175657
1-(4-ethoxyanilino)-2-methylbutan-2-ol
CID 114492504
2-amino-4-[(2-hydroxy-2-methylbutyl)amino]benzenesulfonamide
CID 79466378
N-(2-cyclopropylpropyl)-4-(trifluoromethylsulfonyl)aniline
CID 115591442
N-(2,2-dimethylbutyl)-4-ethylsulfonylaniline
CID 103462508
N-[2-(2-methylprop-2-enoxy)ethyl]-4-(trifluoromethylsulfonyl)aniline
CID 115698632

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(trifluoromethylsulfonyl)anilino]butan-2-ol?
The IUPAC name of 2-methyl-1-[4-(trifluoromethylsulfonyl)anilino]butan-2-ol (CID 62662886) is 2-methyl-1-[4-(trifluoromethylsulfonyl)anilino]butan-2-ol.
What is the SMILES notation for 2-methyl-1-[4-(trifluoromethylsulfonyl)anilino]butan-2-ol?
The canonical SMILES for 2-methyl-1-[4-(trifluoromethylsulfonyl)anilino]butan-2-ol is CCC(C)(O)CNc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-1-[4-(trifluoromethylsulfonyl)anilino]butan-2-ol?
The InChIKey is VIDYEDAVZAHJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3S/c1-3-11(2,17)8-16-9-4-6-10(7-5-9)20(18,19)12(13,14)15/h4-7,16-17H,3,8H2,1-2H3.
What are the key properties of 2-methyl-1-[4-(trifluoromethylsulfonyl)anilino]butan-2-ol?
2-methyl-1-[4-(trifluoromethylsulfonyl)anilino]butan-2-ol has a molecular weight of 311.32 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(trifluoromethylsulfonyl)anilino]butan-2-ol is sourced from PubChem (CID 62662886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).