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

C8H11F3N2OS — CID 106380757

IUPAC4-[(4,4,4-trifluorobutylamino)methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNCCCC(F)(F)F)cs1
InChIInChI=1S/C8H11F3N2OS/c9-8(10,11)2-1-3-12-4-6-5-15-7(14)13-6/h5,12H,1-4H2,(H,13,14)
InChIKeyIGSWNGFQQLFVLR-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.87
Rot. Bonds5

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

4-[(4,4,4-trifluorobutylamino)methyl]-3H-1,3-thiazol-2-one (PubChem CID 106380757) has the molecular formula C8H11F3N2OS and a molecular weight of 240.25 g/mol. Its IUPAC name is 4-[(4,4,4-trifluorobutylamino)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(4,4,4-trifluorobutylamino)methyl]-3H-1,3-thiazol-2-one
PubChem CID106380757
Molecular FormulaC8H11F3N2OS
Molecular Weight240.25 g/mol
Exact Mass240.05
IUPAC Name4-[(4,4,4-trifluorobutylamino)methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNCCCC(F)(F)F)cs1
InChIInChI=1S/C8H11F3N2OS/c9-8(10,11)2-1-3-12-4-6-5-15-7(14)13-6/h5,12H,1-4H2,(H,13,14)
InChIKeyIGSWNGFQQLFVLR-UHFFFAOYSA-N
XLogP1.87
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,2,2-trifluoroethylamino)methyl]-3H-1,3-thiazol-2-one
CID 103113133
N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 103862860
4-[(1,1-difluoropropan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379838
4-[[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106380292
4-[(2-fluoroethylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380671
4-[(3-fluoropropylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380734
4-[(3,3,3-trifluoropropylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380737
2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 106380838
4-[(2,2-difluoroethylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380934
4-[[3-(2,2,2-trifluoroethoxy)propylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380970
3,3,3-trifluoro-2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]propanenitrile
CID 106380988
4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106381137

Frequently Asked Questions

What is the IUPAC name of 4-[(4,4,4-trifluorobutylamino)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(4,4,4-trifluorobutylamino)methyl]-3H-1,3-thiazol-2-one (CID 106380757) is 4-[(4,4,4-trifluorobutylamino)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(4,4,4-trifluorobutylamino)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(4,4,4-trifluorobutylamino)methyl]-3H-1,3-thiazol-2-one is O=c1[nH]c(CNCCCC(F)(F)F)cs1.
What is the InChIKey of 4-[(4,4,4-trifluorobutylamino)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is IGSWNGFQQLFVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2OS/c9-8(10,11)2-1-3-12-4-6-5-15-7(14)13-6/h5,12H,1-4H2,(H,13,14).
What are the key properties of 4-[(4,4,4-trifluorobutylamino)methyl]-3H-1,3-thiazol-2-one?
4-[(4,4,4-trifluorobutylamino)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 240.25 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4,4-trifluorobutylamino)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106380757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).