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

C11H15BrF3N3S — CID 107306120

IUPACN-(2-bromoethyl)-N-cyclohexyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESFC(F)(F)c1nsc(N(CCBr)C2CCCCC2)n1
InChIInChI=1S/C11H15BrF3N3S/c12-6-7-18(8-4-2-1-3-5-8)10-16-9(17-19-10)11(13,14)15/h8H,1-7H2
InChIKeyNILVFHAAIQQPCD-UHFFFAOYSA-N
MW358.23 g/mol
LogP4.09
Rot. Bonds4

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

N-(2-bromoethyl)-N-cyclohexyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107306120) has the molecular formula C11H15BrF3N3S and a molecular weight of 358.23 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-cyclohexyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-cyclohexyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107306120
Molecular FormulaC11H15BrF3N3S
Molecular Weight358.23 g/mol
Exact Mass357.01
IUPAC NameN-(2-bromoethyl)-N-cyclohexyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESFC(F)(F)c1nsc(N(CCBr)C2CCCCC2)n1
InChIInChI=1S/C11H15BrF3N3S/c12-6-7-18(8-4-2-1-3-5-8)10-16-9(17-19-10)11(13,14)15/h8H,1-7H2
InChIKeyNILVFHAAIQQPCD-UHFFFAOYSA-N
XLogP4.09
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 54.09
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-(2-bromoethyl)-N-cyclohexyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2-bromoethyl)-N-cyclohexyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107306120) is N-(2-bromoethyl)-N-cyclohexyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-cyclohexyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2-bromoethyl)-N-cyclohexyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is FC(F)(F)c1nsc(N(CCBr)C2CCCCC2)n1.
What is the InChIKey of N-(2-bromoethyl)-N-cyclohexyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is NILVFHAAIQQPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrF3N3S/c12-6-7-18(8-4-2-1-3-5-8)10-16-9(17-19-10)11(13,14)15/h8H,1-7H2.
What are the key properties of N-(2-bromoethyl)-N-cyclohexyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-(2-bromoethyl)-N-cyclohexyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 358.23 g/mol, XLogP of 4.09, 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-cyclohexyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107306120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).