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

C12H16F3NO3S — CID 62662887

IUPAC2-methyl-1-[2-(trifluoromethylsulfonyl)anilino]butan-2-ol
SMILESCCC(C)(O)CNc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H16F3NO3S/c1-3-11(2,17)8-16-9-6-4-5-7-10(9)20(18,19)12(13,14)15/h4-7,16-17H,3,8H2,1-2H3
InChIKeyVPHGOJUMAMNXGG-UHFFFAOYSA-N
MW311.32 g/mol
LogP2.55
Rot. Bonds5

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

2-methyl-1-[2-(trifluoromethylsulfonyl)anilino]butan-2-ol (PubChem CID 62662887) has the molecular formula C12H16F3NO3S and a molecular weight of 311.32 g/mol. Its IUPAC name is 2-methyl-1-[2-(trifluoromethylsulfonyl)anilino]butan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[2-(trifluoromethylsulfonyl)anilino]butan-2-ol
PubChem CID62662887
Molecular FormulaC12H16F3NO3S
Molecular Weight311.32 g/mol
Exact Mass311.08
IUPAC Name2-methyl-1-[2-(trifluoromethylsulfonyl)anilino]butan-2-ol
SMILESCCC(C)(O)CNc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H16F3NO3S/c1-3-11(2,17)8-16-9-6-4-5-7-10(9)20(18,19)12(13,14)15/h4-7,16-17H,3,8H2,1-2H3
InChIKeyVPHGOJUMAMNXGG-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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(trifluoromethylsulfonyl)anilino]butan-2-ol?
The IUPAC name of 2-methyl-1-[2-(trifluoromethylsulfonyl)anilino]butan-2-ol (CID 62662887) is 2-methyl-1-[2-(trifluoromethylsulfonyl)anilino]butan-2-ol.
What is the SMILES notation for 2-methyl-1-[2-(trifluoromethylsulfonyl)anilino]butan-2-ol?
The canonical SMILES for 2-methyl-1-[2-(trifluoromethylsulfonyl)anilino]butan-2-ol is CCC(C)(O)CNc1ccccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-methyl-1-[2-(trifluoromethylsulfonyl)anilino]butan-2-ol?
The InChIKey is VPHGOJUMAMNXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3S/c1-3-11(2,17)8-16-9-6-4-5-7-10(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-[2-(trifluoromethylsulfonyl)anilino]butan-2-ol?
2-methyl-1-[2-(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-[2-(trifluoromethylsulfonyl)anilino]butan-2-ol is sourced from PubChem (CID 62662887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).