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

C8H11BrF3N3OS — CID 107306135

IUPACN-(2-bromo-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCOCC(Br)CN(C)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H11BrF3N3OS/c1-15(3-5(9)4-16-2)7-13-6(14-17-7)8(10,11)12/h5H,3-4H2,1-2H3
InChIKeyXSGUFCSCPMADBN-UHFFFAOYSA-N
MW334.16 g/mol
LogP2.40
Rot. Bonds5

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

N-(2-bromo-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107306135) has the molecular formula C8H11BrF3N3OS and a molecular weight of 334.16 g/mol. Its IUPAC name is N-(2-bromo-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2-bromo-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107306135
Molecular FormulaC8H11BrF3N3OS
Molecular Weight334.16 g/mol
Exact Mass332.98
IUPAC NameN-(2-bromo-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCOCC(Br)CN(C)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H11BrF3N3OS/c1-15(3-5(9)4-16-2)7-13-6(14-17-7)8(10,11)12/h5H,3-4H2,1-2H3
InChIKeyXSGUFCSCPMADBN-UHFFFAOYSA-N
XLogP2.40
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-bromo-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2-bromo-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107306135) is N-(2-bromo-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2-bromo-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2-bromo-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is COCC(Br)CN(C)c1nc(C(F)(F)F)ns1.
What is the InChIKey of N-(2-bromo-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is XSGUFCSCPMADBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrF3N3OS/c1-15(3-5(9)4-16-2)7-13-6(14-17-7)8(10,11)12/h5H,3-4H2,1-2H3.
What are the key properties of N-(2-bromo-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-(2-bromo-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 334.16 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107306135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).