3,3,3-trifluoro-2-[[2-(2-hydroxyethyl)phenoxy]methyl]propanethioamide

C12H14F3NO2S — CID 107712519

IUPAC3,3,3-trifluoro-2-[[2-(2-hydroxyethyl)phenoxy]methyl]propanethioamide
SMILESNC(=S)C(COc1ccccc1CCO)C(F)(F)F
InChIInChI=1S/C12H14F3NO2S/c13-12(14,15)9(11(16)19)7-18-10-4-2-1-3-8(10)5-6-17/h1-4,9,17H,5-7H2,(H2,16,19)
InChIKeyHQSPJFLOLJPYKR-UHFFFAOYSA-N
MW293.31 g/mol
LogP2.06
Rot. Bonds6

About 3,3,3-trifluoro-2-[[2-(2-hydroxyethyl)phenoxy]methyl]propanethioamide

3,3,3-trifluoro-2-[[2-(2-hydroxyethyl)phenoxy]methyl]propanethioamide (PubChem CID 107712519) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[2-(2-hydroxyethyl)phenoxy]methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[2-(2-hydroxyethyl)phenoxy]methyl]propanethioamide
PubChem CID107712519
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name3,3,3-trifluoro-2-[[2-(2-hydroxyethyl)phenoxy]methyl]propanethioamide
SMILESNC(=S)C(COc1ccccc1CCO)C(F)(F)F
InChIInChI=1S/C12H14F3NO2S/c13-12(14,15)9(11(16)19)7-18-10-4-2-1-3-8(10)5-6-17/h1-4,9,17H,5-7H2,(H2,16,19)
InChIKeyHQSPJFLOLJPYKR-UHFFFAOYSA-N
XLogP2.06
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3,3,3-trifluoro-2-(quinolin-8-yloxymethyl)propanethioamide
CID 103369087
2-[2-(2-methoxypropoxy)phenyl]ethanol
CID 107713250
2-[2-(3-amino-2-methylpropoxy)phenyl]ethanol
CID 107713014
2-amino-3-[2-(2-hydroxyethyl)phenoxy]propanoic acid
CID 107711556
3-[[2-(2-hydroxyethyl)phenoxy]methyl]pyridine-2-carbothioamide
CID 107712501
2-[2-(2,2-diethoxyethoxy)phenyl]ethanol
CID 58168566
2-[(4-chloro-2-methylphenoxy)methyl]-3,3,3-trifluoropropanethioamide
CID 103369023
2-[2-(3-aminopropoxy)phenyl]ethanol
CID 107712249
3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanethioamide
CID 103368583
3-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide
CID 107712511
2-(3,3,3-trifluoro-2-hydroxypropoxy)benzamide
CID 69220886
3-[2-(2-hydroxyethyl)phenoxy]-2-(methylamino)propanenitrile
CID 107713929

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[2-(2-hydroxyethyl)phenoxy]methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[[2-(2-hydroxyethyl)phenoxy]methyl]propanethioamide (CID 107712519) is 3,3,3-trifluoro-2-[[2-(2-hydroxyethyl)phenoxy]methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[[2-(2-hydroxyethyl)phenoxy]methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[[2-(2-hydroxyethyl)phenoxy]methyl]propanethioamide is NC(=S)C(COc1ccccc1CCO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[2-(2-hydroxyethyl)phenoxy]methyl]propanethioamide?
The InChIKey is HQSPJFLOLJPYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c13-12(14,15)9(11(16)19)7-18-10-4-2-1-3-8(10)5-6-17/h1-4,9,17H,5-7H2,(H2,16,19).
What are the key properties of 3,3,3-trifluoro-2-[[2-(2-hydroxyethyl)phenoxy]methyl]propanethioamide?
3,3,3-trifluoro-2-[[2-(2-hydroxyethyl)phenoxy]methyl]propanethioamide has a molecular weight of 293.31 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[2-(2-hydroxyethyl)phenoxy]methyl]propanethioamide is sourced from PubChem (CID 107712519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).