2-octan-4-yl-5-(trifluoromethyl)-1,3,4-thiadiazole

C11H17F3N2S — CID 142253642

IUPAC2-octan-4-yl-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCCCCC(CCC)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H17F3N2S/c1-3-5-7-8(6-4-2)9-15-16-10(17-9)11(12,13)14/h8H,3-7H2,1-2H3
InChIKeyYOQWHJQLMJATAW-UHFFFAOYSA-N
MW266.33 g/mol
LogP4.63
Rot. Bonds6

About 2-octan-4-yl-5-(trifluoromethyl)-1,3,4-thiadiazole

2-octan-4-yl-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 142253642) has the molecular formula C11H17F3N2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 2-octan-4-yl-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-octan-4-yl-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID142253642
Molecular FormulaC11H17F3N2S
Molecular Weight266.33 g/mol
Exact Mass266.11
IUPAC Name2-octan-4-yl-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCCCCC(CCC)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H17F3N2S/c1-3-5-7-8(6-4-2)9-15-16-10(17-9)11(12,13)14/h8H,3-7H2,1-2H3
InChIKeyYOQWHJQLMJATAW-UHFFFAOYSA-N
XLogP4.63
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-octan-4-yl-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-octan-4-yl-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 142253642) is 2-octan-4-yl-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-octan-4-yl-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-octan-4-yl-5-(trifluoromethyl)-1,3,4-thiadiazole is CCCCC(CCC)c1nnc(C(F)(F)F)s1.
What is the InChIKey of 2-octan-4-yl-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is YOQWHJQLMJATAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2S/c1-3-5-7-8(6-4-2)9-15-16-10(17-9)11(12,13)14/h8H,3-7H2,1-2H3.
What are the key properties of 2-octan-4-yl-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-octan-4-yl-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 266.33 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octan-4-yl-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 142253642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).