2-methyl-1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]butan-2-amine

C8H12F3N3OS — CID 107305915

IUPAC2-methyl-1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]butan-2-amine
SMILESCCC(C)(N)COc1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H12F3N3OS/c1-3-7(2,12)4-15-6-13-5(14-16-6)8(9,10)11/h3-4,12H2,1-2H3
InChIKeyWXGRJRWARMEGHG-UHFFFAOYSA-N
MW255.26 g/mol
LogP2.06
Rot. Bonds4

About 2-methyl-1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]butan-2-amine

2-methyl-1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]butan-2-amine (PubChem CID 107305915) has the molecular formula C8H12F3N3OS and a molecular weight of 255.26 g/mol. Its IUPAC name is 2-methyl-1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]butan-2-amine.

Molecular Properties

Compound Name2-methyl-1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]butan-2-amine
PubChem CID107305915
Molecular FormulaC8H12F3N3OS
Molecular Weight255.26 g/mol
Exact Mass255.07
IUPAC Name2-methyl-1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]butan-2-amine
SMILESCCC(C)(N)COc1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H12F3N3OS/c1-3-7(2,12)4-15-6-13-5(14-16-6)8(9,10)11/h3-4,12H2,1-2H3
InChIKeyWXGRJRWARMEGHG-UHFFFAOYSA-N
XLogP2.06
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]butan-2-amine?
The IUPAC name of 2-methyl-1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]butan-2-amine (CID 107305915) is 2-methyl-1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]butan-2-amine.
What is the SMILES notation for 2-methyl-1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]butan-2-amine?
The canonical SMILES for 2-methyl-1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]butan-2-amine is CCC(C)(N)COc1nc(C(F)(F)F)ns1.
What is the InChIKey of 2-methyl-1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]butan-2-amine?
The InChIKey is WXGRJRWARMEGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3OS/c1-3-7(2,12)4-15-6-13-5(14-16-6)8(9,10)11/h3-4,12H2,1-2H3.
What are the key properties of 2-methyl-1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]butan-2-amine?
2-methyl-1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]butan-2-amine has a molecular weight of 255.26 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]butan-2-amine is sourced from PubChem (CID 107305915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).