2-propyl-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]nonan-1-one

C16H24F3NOS — CID 150419911

IUPAC2-propyl-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]nonan-1-one
SMILESCCCCCCCC(CCC)C(=O)c1csc(C(F)(F)F)n1
InChIInChI=1S/C16H24F3NOS/c1-3-5-6-7-8-10-12(9-4-2)14(21)13-11-22-15(20-13)16(17,18)19/h11-12H,3-10H2,1-2H3
InChIKeyHHNZOYFJARUUNW-UHFFFAOYSA-N
MW335.44 g/mol
LogP6.12
Rot. Bonds10

About 2-propyl-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]nonan-1-one

2-propyl-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]nonan-1-one (PubChem CID 150419911) has the molecular formula C16H24F3NOS and a molecular weight of 335.44 g/mol. Its IUPAC name is 2-propyl-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]nonan-1-one.

Molecular Properties

Compound Name2-propyl-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]nonan-1-one
PubChem CID150419911
Molecular FormulaC16H24F3NOS
Molecular Weight335.44 g/mol
Exact Mass335.15
IUPAC Name2-propyl-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]nonan-1-one
SMILESCCCCCCCC(CCC)C(=O)c1csc(C(F)(F)F)n1
InChIInChI=1S/C16H24F3NOS/c1-3-5-6-7-8-10-12(9-4-2)14(21)13-11-22-15(20-13)16(17,18)19/h11-12H,3-10H2,1-2H3
InChIKeyHHNZOYFJARUUNW-UHFFFAOYSA-N
XLogP6.12
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.44
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,2,2-Trifluoroethyl)-1,3-thiazol-4-yl]butan-1-one
CID 70665471
1-(2-Fluoro-1,3-thiazol-4-yl)-2,2-dimethylpentan-1-one
CID 138579041
2-Hexyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]octan-1-one
CID 138627846
2-Butyl-1-(2-fluoro-1,3-thiazol-4-yl)-2-methylnonan-1-one
CID 146632982
Ethyl 4-(3-ethyl-5,5-difluoro-7-methyloctanoyl)-1,3-thiazole-2-carboxylate
CID 163745079
[4-(Trifluoromethyl)cyclohexyl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone
CID 166045434
(2-Bromo-1,3-thiazol-4-yl)-[4-(trifluoromethyl)cyclohexyl]methanone
CID 166045451
2-Methyl-1-(2-methyl-1,3-thiazol-4-yl)hex-5-en-1-one
CID 91571440
4,4,4-Trifluoro-1-(2-methyl-1,3-thiazol-4-yl)butan-1-one
CID 105106853
2-(2-Methyl-1,3-thiazol-4-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone
CID 105108745
2-(2-Methyl-1,3-thiazol-4-yl)-1-[2-(trifluoromethyl)cyclohexyl]ethanone
CID 105108748
1-(4,4-Difluorocyclohexyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 105108771

Frequently Asked Questions

What is the IUPAC name of 2-propyl-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]nonan-1-one?
The IUPAC name of 2-propyl-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]nonan-1-one (CID 150419911) is 2-propyl-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]nonan-1-one.
What is the SMILES notation for 2-propyl-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]nonan-1-one?
The canonical SMILES for 2-propyl-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]nonan-1-one is CCCCCCCC(CCC)C(=O)c1csc(C(F)(F)F)n1.
What is the InChIKey of 2-propyl-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]nonan-1-one?
The InChIKey is HHNZOYFJARUUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3NOS/c1-3-5-6-7-8-10-12(9-4-2)14(21)13-11-22-15(20-13)16(17,18)19/h11-12H,3-10H2,1-2H3.
What are the key properties of 2-propyl-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]nonan-1-one?
2-propyl-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]nonan-1-one has a molecular weight of 335.44 g/mol, XLogP of 6.12, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]nonan-1-one is sourced from PubChem (CID 150419911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).