N-(3-chloro-2-methylbutan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C8H11ClF3N3S — CID 107306182

IUPACN-(3-chloro-2-methylbutan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(Cl)C(C)(C)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H11ClF3N3S/c1-4(9)7(2,3)14-6-13-5(15-16-6)8(10,11)12/h4H,1-3H3,(H,13,14,15)
InChIKeyRIUJRYFKXLIIPT-UHFFFAOYSA-N
MW273.71 g/mol
LogP3.37
Rot. Bonds3

About N-(3-chloro-2-methylbutan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-(3-chloro-2-methylbutan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107306182) has the molecular formula C8H11ClF3N3S and a molecular weight of 273.71 g/mol. Its IUPAC name is N-(3-chloro-2-methylbutan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(3-chloro-2-methylbutan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107306182
Molecular FormulaC8H11ClF3N3S
Molecular Weight273.71 g/mol
Exact Mass273.03
IUPAC NameN-(3-chloro-2-methylbutan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(Cl)C(C)(C)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H11ClF3N3S/c1-4(9)7(2,3)14-6-13-5(15-16-6)8(10,11)12/h4H,1-3H3,(H,13,14,15)
InChIKeyRIUJRYFKXLIIPT-UHFFFAOYSA-N
XLogP3.37
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.71
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylbutan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(3-chloro-2-methylbutan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107306182) is N-(3-chloro-2-methylbutan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(3-chloro-2-methylbutan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(3-chloro-2-methylbutan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is CC(Cl)C(C)(C)Nc1nc(C(F)(F)F)ns1.
What is the InChIKey of N-(3-chloro-2-methylbutan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is RIUJRYFKXLIIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3N3S/c1-4(9)7(2,3)14-6-13-5(15-16-6)8(10,11)12/h4H,1-3H3,(H,13,14,15).
What are the key properties of N-(3-chloro-2-methylbutan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-(3-chloro-2-methylbutan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 273.71 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylbutan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107306182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).