4-amino-1-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]butan-2-ol

C12H16F3NO3S — CID 65190141

IUPAC4-amino-1-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]butan-2-ol
SMILESCS(=O)(=O)CC(O)C(CN)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H16F3NO3S/c1-20(18,19)7-11(17)10(6-16)8-3-2-4-9(5-8)12(13,14)15/h2-5,10-11,17H,6-7,16H2,1H3
InChIKeyKOGBRNVEUBYWGV-UHFFFAOYSA-N
MW311.33 g/mol
LogP1.15
Rot. Bonds5

About 4-amino-1-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]butan-2-ol

4-amino-1-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]butan-2-ol (PubChem CID 65190141) has the molecular formula C12H16F3NO3S and a molecular weight of 311.33 g/mol. Its IUPAC name is 4-amino-1-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]butan-2-ol.

Molecular Properties

Compound Name4-amino-1-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]butan-2-ol
PubChem CID65190141
Molecular FormulaC12H16F3NO3S
Molecular Weight311.33 g/mol
Exact Mass311.08
IUPAC Name4-amino-1-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]butan-2-ol
SMILESCS(=O)(=O)CC(O)C(CN)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H16F3NO3S/c1-20(18,19)7-11(17)10(6-16)8-3-2-4-9(5-8)12(13,14)15/h2-5,10-11,17H,6-7,16H2,1H3
InChIKeyKOGBRNVEUBYWGV-UHFFFAOYSA-N
XLogP1.15
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]butan-2-ol?
The IUPAC name of 4-amino-1-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]butan-2-ol (CID 65190141) is 4-amino-1-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]butan-2-ol.
What is the SMILES notation for 4-amino-1-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]butan-2-ol?
The canonical SMILES for 4-amino-1-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]butan-2-ol is CS(=O)(=O)CC(O)C(CN)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-amino-1-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]butan-2-ol?
The InChIKey is KOGBRNVEUBYWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3S/c1-20(18,19)7-11(17)10(6-16)8-3-2-4-9(5-8)12(13,14)15/h2-5,10-11,17H,6-7,16H2,1H3.
What are the key properties of 4-amino-1-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]butan-2-ol?
4-amino-1-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]butan-2-ol has a molecular weight of 311.33 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]butan-2-ol is sourced from PubChem (CID 65190141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).