2-[2-(bromomethyl)piperidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole

C9H11BrF3N3S — CID 114450324

IUPAC2-[2-(bromomethyl)piperidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)(F)c1nnc(N2CCCCC2CBr)s1
InChIInChI=1S/C9H11BrF3N3S/c10-5-6-3-1-2-4-16(6)8-15-14-7(17-8)9(11,12)13/h6H,1-5H2
InChIKeyBZEMBTPYFLRZSW-UHFFFAOYSA-N
MW330.17 g/mol
LogP3.31
Rot. Bonds2

About 2-[2-(bromomethyl)piperidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole

2-[2-(bromomethyl)piperidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 114450324) has the molecular formula C9H11BrF3N3S and a molecular weight of 330.17 g/mol. Its IUPAC name is 2-[2-(bromomethyl)piperidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[2-(bromomethyl)piperidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID114450324
Molecular FormulaC9H11BrF3N3S
Molecular Weight330.17 g/mol
Exact Mass328.98
IUPAC Name2-[2-(bromomethyl)piperidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)(F)c1nnc(N2CCCCC2CBr)s1
InChIInChI=1S/C9H11BrF3N3S/c10-5-6-3-1-2-4-16(6)8-15-14-7(17-8)9(11,12)13/h6H,1-5H2
InChIKeyBZEMBTPYFLRZSW-UHFFFAOYSA-N
XLogP3.31
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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'}

Analyze 2-[2-(bromomethyl)piperidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(bromomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 114450318
[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]methanamine
CID 114449985
N-methyl-2-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-2-yl]ethanamine
CID 114449920
1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-2-ol
CID 162534553
2-tert-butyl-5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazole
CID 133381910
5-[2-(bromomethyl)piperidin-1-yl]-3-tert-butyl-1,2,4-thiadiazole
CID 80676484
[3-methyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]methanol
CID 102786812
5-[2-(bromomethyl)piperidin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole
CID 80675546
5-[2-(bromomethyl)azepan-1-yl]-1,2,4-thiadiazole
CID 116638780
2-[2-(chloromethyl)azepan-1-yl]-5-methyl-1,3,4-thiadiazole
CID 116638932
N-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholin-3-yl]methanamine
CID 114450234
6-(bromomethyl)-2,2-dimethyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine
CID 114781006

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)piperidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[2-(bromomethyl)piperidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 114450324) is 2-[2-(bromomethyl)piperidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[2-(bromomethyl)piperidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[2-(bromomethyl)piperidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is FC(F)(F)c1nnc(N2CCCCC2CBr)s1.
What is the InChIKey of 2-[2-(bromomethyl)piperidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is BZEMBTPYFLRZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF3N3S/c10-5-6-3-1-2-4-16(6)8-15-14-7(17-8)9(11,12)13/h6H,1-5H2.
What are the key properties of 2-[2-(bromomethyl)piperidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-[2-(bromomethyl)piperidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 330.17 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)piperidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 114450324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).