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

C7H9F3N2OS — CID 106380737

IUPAC4-[(3,3,3-trifluoropropylamino)methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNCCC(F)(F)F)cs1
InChIInChI=1S/C7H9F3N2OS/c8-7(9,10)1-2-11-3-5-4-14-6(13)12-5/h4,11H,1-3H2,(H,12,13)
InChIKeyCPLXCGAOOPIPRR-UHFFFAOYSA-N
MW226.22 g/mol
LogP1.48
Rot. Bonds4

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

4-[(3,3,3-trifluoropropylamino)methyl]-3H-1,3-thiazol-2-one (PubChem CID 106380737) has the molecular formula C7H9F3N2OS and a molecular weight of 226.22 g/mol. Its IUPAC name is 4-[(3,3,3-trifluoropropylamino)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(3,3,3-trifluoropropylamino)methyl]-3H-1,3-thiazol-2-one
PubChem CID106380737
Molecular FormulaC7H9F3N2OS
Molecular Weight226.22 g/mol
Exact Mass226.04
IUPAC Name4-[(3,3,3-trifluoropropylamino)methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNCCC(F)(F)F)cs1
InChIInChI=1S/C7H9F3N2OS/c8-7(9,10)1-2-11-3-5-4-14-6(13)12-5/h4,11H,1-3H2,(H,12,13)
InChIKeyCPLXCGAOOPIPRR-UHFFFAOYSA-N
XLogP1.48
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 51.48
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

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
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-[(3-fluoropropylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380734
4-[(4,4,4-trifluorobutylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380757
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

Frequently Asked Questions

What is the IUPAC name of 4-[(3,3,3-trifluoropropylamino)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(3,3,3-trifluoropropylamino)methyl]-3H-1,3-thiazol-2-one (CID 106380737) is 4-[(3,3,3-trifluoropropylamino)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(3,3,3-trifluoropropylamino)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(3,3,3-trifluoropropylamino)methyl]-3H-1,3-thiazol-2-one is O=c1[nH]c(CNCCC(F)(F)F)cs1.
What is the InChIKey of 4-[(3,3,3-trifluoropropylamino)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is CPLXCGAOOPIPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2OS/c8-7(9,10)1-2-11-3-5-4-14-6(13)12-5/h4,11H,1-3H2,(H,12,13).
What are the key properties of 4-[(3,3,3-trifluoropropylamino)methyl]-3H-1,3-thiazol-2-one?
4-[(3,3,3-trifluoropropylamino)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 226.22 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3,3-trifluoropropylamino)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106380737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).