3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propane-1,2-diol

C11H14F3NO2S — CID 66176743

IUPAC3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propane-1,2-diol
SMILESOCC(O)CNCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C11H14F3NO2S/c12-11(13,14)18-10-3-1-8(2-4-10)5-15-6-9(17)7-16/h1-4,9,15-17H,5-7H2
InChIKeyRNUJXDRNNNJSSB-UHFFFAOYSA-N
MW281.30 g/mol
LogP1.74
Rot. Bonds6

About 3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propane-1,2-diol

3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propane-1,2-diol (PubChem CID 66176743) has the molecular formula C11H14F3NO2S and a molecular weight of 281.30 g/mol. Its IUPAC name is 3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propane-1,2-diol
PubChem CID66176743
Molecular FormulaC11H14F3NO2S
Molecular Weight281.30 g/mol
Exact Mass281.07
IUPAC Name3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propane-1,2-diol
SMILESOCC(O)CNCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C11H14F3NO2S/c12-11(13,14)18-10-3-1-8(2-4-10)5-15-6-9(17)7-16/h1-4,9,15-17H,5-7H2
InChIKeyRNUJXDRNNNJSSB-UHFFFAOYSA-N
XLogP1.74
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-difluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 115405900
2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 29298157
4-methyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pentan-2-ol
CID 111448770
2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 115757686
1-[4-(trifluoromethylsulfanyl)phenyl]hexane-2,4-diol
CID 67794201
2-methylsulfinyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 115764125
1-(4-methylphenyl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine
CID 29273379
2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propan-2-ol
CID 63933936
3-fluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 113263640
3-[4-[4-(trifluoromethylsulfanyl)phenyl]sulfonylanilino]propane-1,2-diol
CID 168594855
N-(2-methylpropyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]acetamide
CID 115621832
3-[2-bromo-4-(trifluoromethylsulfanyl)anilino]propane-1,2-diol
CID 168596436

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propane-1,2-diol?
The IUPAC name of 3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propane-1,2-diol (CID 66176743) is 3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propane-1,2-diol.
What is the SMILES notation for 3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propane-1,2-diol?
The canonical SMILES for 3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propane-1,2-diol is OCC(O)CNCc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propane-1,2-diol?
The InChIKey is RNUJXDRNNNJSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2S/c12-11(13,14)18-10-3-1-8(2-4-10)5-15-6-9(17)7-16/h1-4,9,15-17H,5-7H2.
What are the key properties of 3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propane-1,2-diol?
3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propane-1,2-diol has a molecular weight of 281.30 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propane-1,2-diol is sourced from PubChem (CID 66176743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).