2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propan-2-ol

C12H16F3NOS — CID 63933936

IUPAC2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propan-2-ol
SMILESCC(C)(O)CNCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H16F3NOS/c1-11(2,17)8-16-7-9-3-5-10(6-4-9)18-12(13,14)15/h3-6,16-17H,7-8H2,1-2H3
InChIKeyDITXDFPUUHNQAA-UHFFFAOYSA-N
MW279.33 g/mol
LogP3.16
Rot. Bonds5

About 2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propan-2-ol

2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propan-2-ol (PubChem CID 63933936) has the molecular formula C12H16F3NOS and a molecular weight of 279.33 g/mol. Its IUPAC name is 2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propan-2-ol
PubChem CID63933936
Molecular FormulaC12H16F3NOS
Molecular Weight279.33 g/mol
Exact Mass279.09
IUPAC Name2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propan-2-ol
SMILESCC(C)(O)CNCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H16F3NOS/c1-11(2,17)8-16-7-9-3-5-10(6-4-9)18-12(13,14)15/h3-6,16-17H,7-8H2,1-2H3
InChIKeyDITXDFPUUHNQAA-UHFFFAOYSA-N
XLogP3.16
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4,4-dimethyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pentan-1-ol
CID 103897735
1-(4-methylphenyl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine
CID 29273379
2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 29298157
2,2-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]butanoic acid
CID 122126838
2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 60699399
1-[(4-chlorophenyl)methylamino]-2-methylpropan-2-ol
CID 60885282
3-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pentan-3-amine
CID 106327870
2,2-difluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 115405900
3-fluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 113263640
2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 115757686
3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propane-1,2-diol
CID 66176743
4-methyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pentan-2-ol
CID 111448770

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propan-2-ol?
The IUPAC name of 2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propan-2-ol (CID 63933936) is 2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propan-2-ol?
The canonical SMILES for 2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propan-2-ol is CC(C)(O)CNCc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propan-2-ol?
The InChIKey is DITXDFPUUHNQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NOS/c1-11(2,17)8-16-7-9-3-5-10(6-4-9)18-12(13,14)15/h3-6,16-17H,7-8H2,1-2H3.
What are the key properties of 2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propan-2-ol?
2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propan-2-ol has a molecular weight of 279.33 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propan-2-ol is sourced from PubChem (CID 63933936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).