2-(diethylamino)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one

C13H19F3N2OS — CID 106782558

IUPAC2-(diethylamino)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
SMILESCCN(CC)C(C)(CC)C(=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C13H19F3N2OS/c1-5-12(4,18(6-2)7-3)10(19)9-8-17-11(20-9)13(14,15)16/h8H,5-7H2,1-4H3
InChIKeyGXYOCXOMOKDVNC-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.86
Rot. Bonds6

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

2-(diethylamino)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one (PubChem CID 106782558) has the molecular formula C13H19F3N2OS and a molecular weight of 308.37 g/mol. Its IUPAC name is 2-(diethylamino)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one.

Molecular Properties

Compound Name2-(diethylamino)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
PubChem CID106782558
Molecular FormulaC13H19F3N2OS
Molecular Weight308.37 g/mol
Exact Mass308.12
IUPAC Name2-(diethylamino)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
SMILESCCN(CC)C(C)(CC)C(=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C13H19F3N2OS/c1-5-12(4,18(6-2)7-3)10(19)9-8-17-11(20-9)13(14,15)16/h8H,5-7H2,1-4H3
InChIKeyGXYOCXOMOKDVNC-UHFFFAOYSA-N
XLogP3.86
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
CID 106782432
1-[2-(2,2,2-Trifluoroethyl)-1,3-thiazol-5-yl]propan-1-one
CID 129269984
2,2-Dimethyl-1-[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]propan-1-one
CID 137444337
(2-Methyl-1,3-thiazol-5-yl)-[1-(trifluoromethyl)cyclopropyl]methanone
CID 165405000
2-Cyclobutyl-2-isocyano-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
CID 176762819
2,3,3-Trimethyl-1-[2-(2-methylpropyl)-1,3-thiazol-5-yl]butan-1-one
CID 135075591
3-Methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106782430
1-[2-(Trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
CID 106782436
Cyclohexyl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
CID 106782437
1-[2-(Trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106782438
Cyclopropyl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
CID 106782439
2,2-Dimethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
CID 106782441

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The IUPAC name of 2-(diethylamino)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one (CID 106782558) is 2-(diethylamino)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one.
What is the SMILES notation for 2-(diethylamino)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The canonical SMILES for 2-(diethylamino)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one is CCN(CC)C(C)(CC)C(=O)c1cnc(C(F)(F)F)s1.
What is the InChIKey of 2-(diethylamino)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The InChIKey is GXYOCXOMOKDVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2OS/c1-5-12(4,18(6-2)7-3)10(19)9-8-17-11(20-9)13(14,15)16/h8H,5-7H2,1-4H3.
What are the key properties of 2-(diethylamino)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
2-(diethylamino)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one has a molecular weight of 308.37 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one is sourced from PubChem (CID 106782558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).