4-(methylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one

C9H11F3N2OS — CID 106784647

IUPAC4-(methylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
SMILESCNCCCC(=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H11F3N2OS/c1-13-4-2-3-6(15)7-5-14-8(16-7)9(10,11)12/h5,13H,2-4H2,1H3
InChIKeyWQMIAAYEIQMGNT-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.34
Rot. Bonds5

About 4-(methylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one

4-(methylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one (PubChem CID 106784647) has the molecular formula C9H11F3N2OS and a molecular weight of 252.26 g/mol. Its IUPAC name is 4-(methylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one.

Molecular Properties

Compound Name4-(methylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
PubChem CID106784647
Molecular FormulaC9H11F3N2OS
Molecular Weight252.26 g/mol
Exact Mass252.05
IUPAC Name4-(methylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
SMILESCNCCCC(=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H11F3N2OS/c1-13-4-2-3-6(15)7-5-14-8(16-7)9(10,11)12/h5,13H,2-4H2,1H3
InChIKeyWQMIAAYEIQMGNT-UHFFFAOYSA-N
XLogP2.34
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106784866
3-(dimethylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
CID 106782611
3-propoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
CID 106784989
3-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106782430
2-(tert-butylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
CID 106784739
[2-[2-(methylamino)ethyl]phenyl]-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
CID 106784813
3-(4-methylphenyl)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
CID 106784958
2-(prop-2-ynylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
CID 106784740
2-amino-2-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106784750
2-(1,3-dioxolan-2-yl)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
CID 106785008
2-(2-methyl-1,3-thiazol-4-yl)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
CID 106782474
3-(3-aminophenyl)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
CID 106784783

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The IUPAC name of 4-(methylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one (CID 106784647) is 4-(methylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one.
What is the SMILES notation for 4-(methylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The canonical SMILES for 4-(methylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one is CNCCCC(=O)c1cnc(C(F)(F)F)s1.
What is the InChIKey of 4-(methylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The InChIKey is WQMIAAYEIQMGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2OS/c1-13-4-2-3-6(15)7-5-14-8(16-7)9(10,11)12/h5,13H,2-4H2,1H3.
What are the key properties of 4-(methylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
4-(methylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one has a molecular weight of 252.26 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one is sourced from PubChem (CID 106784647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).