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

C13H20F3NS — CID 146558774

IUPAC5-nonan-3-yl-2-(trifluoromethyl)-1,3-thiazole
SMILESCCCCCCC(CC)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C13H20F3NS/c1-3-5-6-7-8-10(4-2)11-9-17-12(18-11)13(14,15)16/h9-10H,3-8H2,1-2H3
InChIKeyAEMCMKLGHRAOMN-UHFFFAOYSA-N
MW279.37 g/mol
LogP5.63
Rot. Bonds7

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

5-nonan-3-yl-2-(trifluoromethyl)-1,3-thiazole (PubChem CID 146558774) has the molecular formula C13H20F3NS and a molecular weight of 279.37 g/mol. Its IUPAC name is 5-nonan-3-yl-2-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name5-nonan-3-yl-2-(trifluoromethyl)-1,3-thiazole
PubChem CID146558774
Molecular FormulaC13H20F3NS
Molecular Weight279.37 g/mol
Exact Mass279.13
IUPAC Name5-nonan-3-yl-2-(trifluoromethyl)-1,3-thiazole
SMILESCCCCCCC(CC)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C13H20F3NS/c1-3-5-6-7-8-10(4-2)11-9-17-12(18-11)13(14,15)16/h9-10H,3-8H2,1-2H3
InChIKeyAEMCMKLGHRAOMN-UHFFFAOYSA-N
XLogP5.63
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.37
LogP ≤ 55.63
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-nonan-3-yl-2-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 5-nonan-3-yl-2-(trifluoromethyl)-1,3-thiazole (CID 146558774) is 5-nonan-3-yl-2-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 5-nonan-3-yl-2-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 5-nonan-3-yl-2-(trifluoromethyl)-1,3-thiazole is CCCCCCC(CC)c1cnc(C(F)(F)F)s1.
What is the InChIKey of 5-nonan-3-yl-2-(trifluoromethyl)-1,3-thiazole?
The InChIKey is AEMCMKLGHRAOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NS/c1-3-5-6-7-8-10(4-2)11-9-17-12(18-11)13(14,15)16/h9-10H,3-8H2,1-2H3.
What are the key properties of 5-nonan-3-yl-2-(trifluoromethyl)-1,3-thiazole?
5-nonan-3-yl-2-(trifluoromethyl)-1,3-thiazole has a molecular weight of 279.37 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nonan-3-yl-2-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 146558774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).