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

C8H12F3N3OS — CID 106381860

IUPAC4-[[2-(2,2,2-trifluoroethylamino)ethylamino]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNCCNCC(F)(F)F)cs1
InChIInChI=1S/C8H12F3N3OS/c9-8(10,11)5-13-2-1-12-3-6-4-16-7(15)14-6/h4,12-13H,1-3,5H2,(H,14,15)
InChIKeyKVCUMEGHHXWKOI-UHFFFAOYSA-N
MW255.26 g/mol
LogP0.68
Rot. Bonds6

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

4-[[2-(2,2,2-trifluoroethylamino)ethylamino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106381860) has the molecular formula C8H12F3N3OS and a molecular weight of 255.26 g/mol. Its IUPAC name is 4-[[2-(2,2,2-trifluoroethylamino)ethylamino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[2-(2,2,2-trifluoroethylamino)ethylamino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106381860
Molecular FormulaC8H12F3N3OS
Molecular Weight255.26 g/mol
Exact Mass255.07
IUPAC Name4-[[2-(2,2,2-trifluoroethylamino)ethylamino]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNCCNCC(F)(F)F)cs1
InChIInChI=1S/C8H12F3N3OS/c9-8(10,11)5-13-2-1-12-3-6-4-16-7(15)14-6/h4,12-13H,1-3,5H2,(H,14,15)
InChIKeyKVCUMEGHHXWKOI-UHFFFAOYSA-N
XLogP0.68
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-Amino-1,1,1-trifluoropropan-2-yl)-4-methyl-1,3-thiazol-2-one
CID 43752836
3-(2-Aminoethyl)-4-(trifluoromethyl)-1,3-thiazol-2-one
CID 82508421
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
2,2,2-trifluoro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide
CID 103862883
4-[(1,1-difluoropropan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379838
1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 106380586
4-[(2-fluoroethylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380671
4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380681
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
4-[(4,4,4-trifluorobutylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380757

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,2,2-trifluoroethylamino)ethylamino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[2-(2,2,2-trifluoroethylamino)ethylamino]methyl]-3H-1,3-thiazol-2-one (CID 106381860) is 4-[[2-(2,2,2-trifluoroethylamino)ethylamino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[2-(2,2,2-trifluoroethylamino)ethylamino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[2-(2,2,2-trifluoroethylamino)ethylamino]methyl]-3H-1,3-thiazol-2-one is O=c1[nH]c(CNCCNCC(F)(F)F)cs1.
What is the InChIKey of 4-[[2-(2,2,2-trifluoroethylamino)ethylamino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is KVCUMEGHHXWKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3OS/c9-8(10,11)5-13-2-1-12-3-6-4-16-7(15)14-6/h4,12-13H,1-3,5H2,(H,14,15).
What are the key properties of 4-[[2-(2,2,2-trifluoroethylamino)ethylamino]methyl]-3H-1,3-thiazol-2-one?
4-[[2-(2,2,2-trifluoroethylamino)ethylamino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 255.26 g/mol, XLogP of 0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,2,2-trifluoroethylamino)ethylamino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106381860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).