N-(1-bromo-2-methylpropan-2-yl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C8H11BrF3N3S — CID 107306166

IUPACN-(1-bromo-2-methylpropan-2-yl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCN(c1nc(C(F)(F)F)ns1)C(C)(C)CBr
InChIInChI=1S/C8H11BrF3N3S/c1-7(2,4-9)15(3)6-13-5(14-16-6)8(10,11)12/h4H2,1-3H3
InChIKeyCBXKQHMLRSXWOD-UHFFFAOYSA-N
MW318.16 g/mol
LogP3.17
Rot. Bonds3

About N-(1-bromo-2-methylpropan-2-yl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-(1-bromo-2-methylpropan-2-yl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107306166) has the molecular formula C8H11BrF3N3S and a molecular weight of 318.16 g/mol. Its IUPAC name is N-(1-bromo-2-methylpropan-2-yl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(1-bromo-2-methylpropan-2-yl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107306166
Molecular FormulaC8H11BrF3N3S
Molecular Weight318.16 g/mol
Exact Mass316.98
IUPAC NameN-(1-bromo-2-methylpropan-2-yl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCN(c1nc(C(F)(F)F)ns1)C(C)(C)CBr
InChIInChI=1S/C8H11BrF3N3S/c1-7(2,4-9)15(3)6-13-5(14-16-6)8(10,11)12/h4H2,1-3H3
InChIKeyCBXKQHMLRSXWOD-UHFFFAOYSA-N
XLogP3.17
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 53.17
H-Bond Donors ≤ 50
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-(1-bromo-2-methylpropan-2-yl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(1-bromo-2-methylpropan-2-yl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107306166) is N-(1-bromo-2-methylpropan-2-yl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(1-bromo-2-methylpropan-2-yl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(1-bromo-2-methylpropan-2-yl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is CN(c1nc(C(F)(F)F)ns1)C(C)(C)CBr.
What is the InChIKey of N-(1-bromo-2-methylpropan-2-yl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is CBXKQHMLRSXWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrF3N3S/c1-7(2,4-9)15(3)6-13-5(14-16-6)8(10,11)12/h4H2,1-3H3.
What are the key properties of N-(1-bromo-2-methylpropan-2-yl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-(1-bromo-2-methylpropan-2-yl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 318.16 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-2-methylpropan-2-yl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107306166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).