2,3-dimethyl-3-[2-(trifluoromethylsulfonyl)anilino]butan-2-ol

C13H18F3NO3S — CID 106185939

IUPAC2,3-dimethyl-3-[2-(trifluoromethylsulfonyl)anilino]butan-2-ol
SMILESCC(C)(O)C(C)(C)Nc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H18F3NO3S/c1-11(2,12(3,4)18)17-9-7-5-6-8-10(9)21(19,20)13(14,15)16/h5-8,17-18H,1-4H3
InChIKeyBIMQCJFPNAUSRR-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.94
Rot. Bonds4

About 2,3-dimethyl-3-[2-(trifluoromethylsulfonyl)anilino]butan-2-ol

2,3-dimethyl-3-[2-(trifluoromethylsulfonyl)anilino]butan-2-ol (PubChem CID 106185939) has the molecular formula C13H18F3NO3S and a molecular weight of 325.35 g/mol. Its IUPAC name is 2,3-dimethyl-3-[2-(trifluoromethylsulfonyl)anilino]butan-2-ol.

Molecular Properties

Compound Name2,3-dimethyl-3-[2-(trifluoromethylsulfonyl)anilino]butan-2-ol
PubChem CID106185939
Molecular FormulaC13H18F3NO3S
Molecular Weight325.35 g/mol
Exact Mass325.10
IUPAC Name2,3-dimethyl-3-[2-(trifluoromethylsulfonyl)anilino]butan-2-ol
SMILESCC(C)(O)C(C)(C)Nc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H18F3NO3S/c1-11(2,12(3,4)18)17-9-7-5-6-8-10(9)21(19,20)13(14,15)16/h5-8,17-18H,1-4H3
InChIKeyBIMQCJFPNAUSRR-UHFFFAOYSA-N
XLogP2.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-[2-(trifluoromethylsulfonyl)anilino]butan-1-ol
CID 64558011
(2S)-1-[2-(trifluoromethylsulfonyl)anilino]propan-2-ol
CID 93044584
1-[2-(trifluoromethylsulfonyl)anilino]propan-2-ol
CID 43427898
N-(2-chloropropyl)-2-(trifluoromethylsulfonyl)aniline
CID 65027421
2-methyl-3-[2-(trifluoromethylsulfonyl)anilino]propan-1-ol
CID 61362995
N-(2-chlorobutyl)-2-(trifluoromethylsulfonyl)aniline
CID 113492826
N-(3-chlorobutyl)-2-(trifluoromethylsulfonyl)aniline
CID 65028628
N-(4-chloro-2,2-dimethylbutyl)-2-(trifluoromethylsulfonyl)aniline
CID 106141852
2-(trifluoromethylsulfonyl)phenol
CID 15731663
2-(5-methylfuran-2-yl)-1-[2-(trifluoromethylsulfonyl)anilino]propan-2-ol
CID 133353165
N-(4-chlorobutan-2-yl)-2-(trifluoromethylsulfonyl)aniline
CID 83187895
N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline
CID 79267286

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-3-[2-(trifluoromethylsulfonyl)anilino]butan-2-ol?
The IUPAC name of 2,3-dimethyl-3-[2-(trifluoromethylsulfonyl)anilino]butan-2-ol (CID 106185939) is 2,3-dimethyl-3-[2-(trifluoromethylsulfonyl)anilino]butan-2-ol.
What is the SMILES notation for 2,3-dimethyl-3-[2-(trifluoromethylsulfonyl)anilino]butan-2-ol?
The canonical SMILES for 2,3-dimethyl-3-[2-(trifluoromethylsulfonyl)anilino]butan-2-ol is CC(C)(O)C(C)(C)Nc1ccccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2,3-dimethyl-3-[2-(trifluoromethylsulfonyl)anilino]butan-2-ol?
The InChIKey is BIMQCJFPNAUSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3S/c1-11(2,12(3,4)18)17-9-7-5-6-8-10(9)21(19,20)13(14,15)16/h5-8,17-18H,1-4H3.
What are the key properties of 2,3-dimethyl-3-[2-(trifluoromethylsulfonyl)anilino]butan-2-ol?
2,3-dimethyl-3-[2-(trifluoromethylsulfonyl)anilino]butan-2-ol has a molecular weight of 325.35 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-3-[2-(trifluoromethylsulfonyl)anilino]butan-2-ol is sourced from PubChem (CID 106185939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).