4-[[3-(2,2,2-trifluoroethoxy)propylamino]methyl]-3H-1,3-thiazol-2-one

C9H13F3N2O2S — CID 106380970

IUPAC4-[[3-(2,2,2-trifluoroethoxy)propylamino]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNCCCOCC(F)(F)F)cs1
InChIInChI=1S/C9H13F3N2O2S/c10-9(11,12)6-16-3-1-2-13-4-7-5-17-8(15)14-7/h5,13H,1-4,6H2,(H,14,15)
InChIKeyQGOWAQVNNSTTDJ-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.50
Rot. Bonds7

About 4-[[3-(2,2,2-trifluoroethoxy)propylamino]methyl]-3H-1,3-thiazol-2-one

4-[[3-(2,2,2-trifluoroethoxy)propylamino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106380970) has the molecular formula C9H13F3N2O2S and a molecular weight of 270.28 g/mol. Its IUPAC name is 4-[[3-(2,2,2-trifluoroethoxy)propylamino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[3-(2,2,2-trifluoroethoxy)propylamino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106380970
Molecular FormulaC9H13F3N2O2S
Molecular Weight270.28 g/mol
Exact Mass270.06
IUPAC Name4-[[3-(2,2,2-trifluoroethoxy)propylamino]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNCCCOCC(F)(F)F)cs1
InChIInChI=1S/C9H13F3N2O2S/c10-9(11,12)6-16-3-1-2-13-4-7-5-17-8(15)14-7/h5,13H,1-4,6H2,(H,14,15)
InChIKeyQGOWAQVNNSTTDJ-UHFFFAOYSA-N
XLogP1.50
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(2-aminoethoxy)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106381718
4-[(2-tert-butylsulfonylethylamino)methyl]-3H-1,3-thiazol-2-one
CID 106381142
4-[[3-(2,2,2-trifluoroethoxy)propylamino]methyl]phenol
CID 113222790
5-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]thiophene-3-carboxylic acid
CID 106380427
4-[[4-(2-aminoethyl)heptylamino]methyl]-3H-1,3-thiazol-2-one
CID 114181544
4-[[(3,5-difluorophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 114181240
5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]thiophene-3-carbonitrile
CID 79545191
N-butyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]acetamide
CID 106381106
4-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380238
4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-3H-1,3-thiazol-2-one
CID 103775109
N-methyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]ethane-1,2-diamine
CID 103208056
4-[[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106382038

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,2,2-trifluoroethoxy)propylamino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[3-(2,2,2-trifluoroethoxy)propylamino]methyl]-3H-1,3-thiazol-2-one (CID 106380970) is 4-[[3-(2,2,2-trifluoroethoxy)propylamino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[3-(2,2,2-trifluoroethoxy)propylamino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[3-(2,2,2-trifluoroethoxy)propylamino]methyl]-3H-1,3-thiazol-2-one is O=c1[nH]c(CNCCCOCC(F)(F)F)cs1.
What is the InChIKey of 4-[[3-(2,2,2-trifluoroethoxy)propylamino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is QGOWAQVNNSTTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O2S/c10-9(11,12)6-16-3-1-2-13-4-7-5-17-8(15)14-7/h5,13H,1-4,6H2,(H,14,15).
What are the key properties of 4-[[3-(2,2,2-trifluoroethoxy)propylamino]methyl]-3H-1,3-thiazol-2-one?
4-[[3-(2,2,2-trifluoroethoxy)propylamino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 270.28 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2,2,2-trifluoroethoxy)propylamino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106380970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).