N-(2-bromoethyl)-N-cyclobutyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C9H11BrF3N3S — CID 107306213

IUPACN-(2-bromoethyl)-N-cyclobutyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESFC(F)(F)c1nsc(N(CCBr)C2CCC2)n1
InChIInChI=1S/C9H11BrF3N3S/c10-4-5-16(6-2-1-3-6)8-14-7(15-17-8)9(11,12)13/h6H,1-5H2
InChIKeyCUAPJOQQDGLTHX-UHFFFAOYSA-N
MW330.17 g/mol
LogP3.31
Rot. Bonds4

About N-(2-bromoethyl)-N-cyclobutyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-(2-bromoethyl)-N-cyclobutyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107306213) has the molecular formula C9H11BrF3N3S and a molecular weight of 330.17 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-cyclobutyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-cyclobutyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107306213
Molecular FormulaC9H11BrF3N3S
Molecular Weight330.17 g/mol
Exact Mass328.98
IUPAC NameN-(2-bromoethyl)-N-cyclobutyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESFC(F)(F)c1nsc(N(CCBr)C2CCC2)n1
InChIInChI=1S/C9H11BrF3N3S/c10-4-5-16(6-2-1-3-6)8-14-7(15-17-8)9(11,12)13/h6H,1-5H2
InChIKeyCUAPJOQQDGLTHX-UHFFFAOYSA-N
XLogP3.31
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(2-Bromoethyl)piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306108
N-(2-bromoethyl)-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306109
N-(2-bromopropyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306110
N-(2-bromoethyl)-N-cyclopropyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306112
5-[2-(Bromomethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306114
N-(2-bromoethyl)-N-butyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306118
N-(2-bromoethyl)-N-cyclohexyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306120
5-[2-(Bromomethyl)piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306122
N-(2-bromoethyl)-N-ethyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306123
5-(3-Bromopiperidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306124
N-(2-bromoethyl)-N-propyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306128
4-Bromo-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine
CID 107306131

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-cyclobutyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2-bromoethyl)-N-cyclobutyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107306213) is N-(2-bromoethyl)-N-cyclobutyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-cyclobutyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2-bromoethyl)-N-cyclobutyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is FC(F)(F)c1nsc(N(CCBr)C2CCC2)n1.
What is the InChIKey of N-(2-bromoethyl)-N-cyclobutyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is CUAPJOQQDGLTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF3N3S/c10-4-5-16(6-2-1-3-6)8-14-7(15-17-8)9(11,12)13/h6H,1-5H2.
What are the key properties of N-(2-bromoethyl)-N-cyclobutyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-(2-bromoethyl)-N-cyclobutyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 330.17 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-cyclobutyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107306213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).