2-hexyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]octan-1-one

C18H28F3NOS — CID 138627846

IUPAC2-hexyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]octan-1-one
SMILESCCCCCCC(CCCCCC)C(=O)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C18H28F3NOS/c1-3-5-7-9-11-14(12-10-8-6-4-2)16(23)17-22-15(13-24-17)18(19,20)21/h13-14H,3-12H2,1-2H3
InChIKeyYHCQFIQEJDKZCL-UHFFFAOYSA-N
MW363.49 g/mol
LogP6.90
Rot. Bonds12

About 2-hexyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]octan-1-one

2-hexyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]octan-1-one (PubChem CID 138627846) has the molecular formula C18H28F3NOS and a molecular weight of 363.49 g/mol. Its IUPAC name is 2-hexyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]octan-1-one.

Molecular Properties

Compound Name2-hexyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]octan-1-one
PubChem CID138627846
Molecular FormulaC18H28F3NOS
Molecular Weight363.49 g/mol
Exact Mass363.18
IUPAC Name2-hexyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]octan-1-one
SMILESCCCCCCC(CCCCCC)C(=O)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C18H28F3NOS/c1-3-5-7-9-11-14(12-10-8-6-4-2)16(23)17-22-15(13-24-17)18(19,20)21/h13-14H,3-12H2,1-2H3
InChIKeyYHCQFIQEJDKZCL-UHFFFAOYSA-N
XLogP6.90
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.49
LogP ≤ 56.90
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

2-octyl-N-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]dodecanamide
CID 175070160
1-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethyloctan-1-amine
CID 63405858
2-amino-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pentanamide;hydrochloride
CID 119328988
2-hexyl-1-(5-tributylstannylthiophen-3-yl)decan-1-one
CID 175026289
1-(4-tert-butyl-1,3-thiazol-2-yl)decan-2-one
CID 115786938
2-nonyl-4-tridecylpentanedioic acid
CID 87929882
[2-(trifluoromethyl)phenyl] 2-propylheptanoate
CID 150187498
22,24-di(henicosyl)pentatetracontan-23-one
CID 174350862
9,11-dipentylnonadecan-10-one
CID 174915946
11,13-diheptyltricosan-12-one
CID 175328104
2-butylheptacosanoic acid;2,2,2-trifluoroacetic acid
CID 175747417
2-pentyl-1-phenylheptan-1-one
CID 67882345

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]octan-1-one?
The IUPAC name of 2-hexyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]octan-1-one (CID 138627846) is 2-hexyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]octan-1-one.
What is the SMILES notation for 2-hexyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]octan-1-one?
The canonical SMILES for 2-hexyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]octan-1-one is CCCCCCC(CCCCCC)C(=O)c1nc(C(F)(F)F)cs1.
What is the InChIKey of 2-hexyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]octan-1-one?
The InChIKey is YHCQFIQEJDKZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3NOS/c1-3-5-7-9-11-14(12-10-8-6-4-2)16(23)17-22-15(13-24-17)18(19,20)21/h13-14H,3-12H2,1-2H3.
What are the key properties of 2-hexyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]octan-1-one?
2-hexyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]octan-1-one has a molecular weight of 363.49 g/mol, XLogP of 6.90, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]octan-1-one is sourced from PubChem (CID 138627846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).