2-(prop-2-ynylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone

C9H7F3N2OS — CID 106784740

IUPAC2-(prop-2-ynylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
SMILESC#CCNCC(=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H7F3N2OS/c1-2-3-13-4-6(15)7-5-14-8(16-7)9(10,11)12/h1,5,13H,3-4H2
InChIKeyQSJSYHXVCIHVJW-UHFFFAOYSA-N
MW248.23 g/mol
LogP1.57
Rot. Bonds4

About 2-(prop-2-ynylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone

2-(prop-2-ynylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone (PubChem CID 106784740) has the molecular formula C9H7F3N2OS and a molecular weight of 248.23 g/mol. Its IUPAC name is 2-(prop-2-ynylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name2-(prop-2-ynylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
PubChem CID106784740
Molecular FormulaC9H7F3N2OS
Molecular Weight248.23 g/mol
Exact Mass248.02
IUPAC Name2-(prop-2-ynylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
SMILESC#CCNCC(=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H7F3N2OS/c1-2-3-13-4-6(15)7-5-14-8(16-7)9(10,11)12/h1,5,13H,3-4H2
InChIKeyQSJSYHXVCIHVJW-UHFFFAOYSA-N
XLogP1.57
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(tert-butylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
CID 106784739
3-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106782430
4-(methylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106784647
3-(dimethylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
CID 106782611
2-(1,3-dioxolan-2-yl)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
CID 106785008
3-propoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
CID 106784989
2-amino-2-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106784750
3-(4-methylphenyl)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
CID 106784958
4-ethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106784866
2-(2-methyl-1,3-thiazol-4-yl)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
CID 106782474
2-piperazin-1-yl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
CID 106784658
cyclopentyl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
CID 106782444

Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-ynylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 2-(prop-2-ynylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone (CID 106784740) is 2-(prop-2-ynylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 2-(prop-2-ynylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 2-(prop-2-ynylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone is C#CCNCC(=O)c1cnc(C(F)(F)F)s1.
What is the InChIKey of 2-(prop-2-ynylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?
The InChIKey is QSJSYHXVCIHVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2OS/c1-2-3-13-4-6(15)7-5-14-8(16-7)9(10,11)12/h1,5,13H,3-4H2.
What are the key properties of 2-(prop-2-ynylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?
2-(prop-2-ynylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone has a molecular weight of 248.23 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-ynylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 106784740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).