5-octan-2-yl-2-(trifluoromethyl)-1,3-thiazole

C12H18F3NS — CID 167185113

IUPAC5-octan-2-yl-2-(trifluoromethyl)-1,3-thiazole
SMILESCCCCCCC(C)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C12H18F3NS/c1-3-4-5-6-7-9(2)10-8-16-11(17-10)12(13,14)15/h8-9H,3-7H2,1-2H3
InChIKeyIZOODZUYYCUFAM-UHFFFAOYSA-N
MW265.34 g/mol
LogP5.24
Rot. Bonds6

About 5-octan-2-yl-2-(trifluoromethyl)-1,3-thiazole

5-octan-2-yl-2-(trifluoromethyl)-1,3-thiazole (PubChem CID 167185113) has the molecular formula C12H18F3NS and a molecular weight of 265.34 g/mol. Its IUPAC name is 5-octan-2-yl-2-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name5-octan-2-yl-2-(trifluoromethyl)-1,3-thiazole
PubChem CID167185113
Molecular FormulaC12H18F3NS
Molecular Weight265.34 g/mol
Exact Mass265.11
IUPAC Name5-octan-2-yl-2-(trifluoromethyl)-1,3-thiazole
SMILESCCCCCCC(C)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C12H18F3NS/c1-3-4-5-6-7-9(2)10-8-16-11(17-10)12(13,14)15/h8-9H,3-7H2,1-2H3
InChIKeyIZOODZUYYCUFAM-UHFFFAOYSA-N
XLogP5.24
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.34
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-octan-2-yl-2-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 5-octan-2-yl-2-(trifluoromethyl)-1,3-thiazole (CID 167185113) is 5-octan-2-yl-2-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 5-octan-2-yl-2-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 5-octan-2-yl-2-(trifluoromethyl)-1,3-thiazole is CCCCCCC(C)c1cnc(C(F)(F)F)s1.
What is the InChIKey of 5-octan-2-yl-2-(trifluoromethyl)-1,3-thiazole?
The InChIKey is IZOODZUYYCUFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NS/c1-3-4-5-6-7-9(2)10-8-16-11(17-10)12(13,14)15/h8-9H,3-7H2,1-2H3.
What are the key properties of 5-octan-2-yl-2-(trifluoromethyl)-1,3-thiazole?
5-octan-2-yl-2-(trifluoromethyl)-1,3-thiazole has a molecular weight of 265.34 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octan-2-yl-2-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 167185113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).