3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-1,1,1-trifluoropropan-2-ol

C11H13ClF3NO3S — CID 104589739

IUPAC3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-1,1,1-trifluoropropan-2-ol
SMILESCS(=O)(=O)c1cccc(Cl)c1CNCC(O)C(F)(F)F
InChIInChI=1S/C11H13ClF3NO3S/c1-20(18,19)9-4-2-3-8(12)7(9)5-16-6-10(17)11(13,14)15/h2-4,10,16-17H,5-6H2,1H3
InChIKeyRVUASUPDRNKOIA-UHFFFAOYSA-N
MW331.74 g/mol
LogP1.76
Rot. Bonds5

About 3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-1,1,1-trifluoropropan-2-ol

3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-1,1,1-trifluoropropan-2-ol (PubChem CID 104589739) has the molecular formula C11H13ClF3NO3S and a molecular weight of 331.74 g/mol. Its IUPAC name is 3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-1,1,1-trifluoropropan-2-ol
PubChem CID104589739
Molecular FormulaC11H13ClF3NO3S
Molecular Weight331.74 g/mol
Exact Mass331.03
IUPAC Name3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-1,1,1-trifluoropropan-2-ol
SMILESCS(=O)(=O)c1cccc(Cl)c1CNCC(O)C(F)(F)F
InChIInChI=1S/C11H13ClF3NO3S/c1-20(18,19)9-4-2-3-8(12)7(9)5-16-6-10(17)11(13,14)15/h2-4,10,16-17H,5-6H2,1H3
InChIKeyRVUASUPDRNKOIA-UHFFFAOYSA-N
XLogP1.76
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.74
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-1,1,1-trifluoropropan-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

CID 61530259
CID 61530259
CID 83167957
CID 83167957
CID 83168220
CID 83168220
CID 83169055
CID 83169055
CID 83169057
CID 83169057
CID 83169298
CID 83169298
CID 83170213
CID 83170213
CID 83170370
CID 83170370
CID 83170586
CID 83170586
CID 83170674
CID 83170674
CID 83170922
CID 83170922
CID 103081018
CID 103081018

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-1,1,1-trifluoropropan-2-ol (CID 104589739) is 3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-1,1,1-trifluoropropan-2-ol is CS(=O)(=O)c1cccc(Cl)c1CNCC(O)C(F)(F)F.
What is the InChIKey of 3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is RVUASUPDRNKOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3NO3S/c1-20(18,19)9-4-2-3-8(12)7(9)5-16-6-10(17)11(13,14)15/h2-4,10,16-17H,5-6H2,1H3.
What are the key properties of 3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-1,1,1-trifluoropropan-2-ol?
3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 331.74 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 104589739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).