5-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole

C10H14BrF3N4S — CID 107306111

IUPAC5-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
SMILESFC(F)(F)c1nsc(N2CCCN(CCBr)CC2)n1
InChIInChI=1S/C10H14BrF3N4S/c11-2-5-17-3-1-4-18(7-6-17)9-15-8(16-19-9)10(12,13)14/h1-7H2
InChIKeyCPUGHVIZYUBMDN-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.46
Rot. Bonds3

About 5-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole

5-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole (PubChem CID 107306111) has the molecular formula C10H14BrF3N4S and a molecular weight of 359.22 g/mol. Its IUPAC name is 5-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
PubChem CID107306111
Molecular FormulaC10H14BrF3N4S
Molecular Weight359.22 g/mol
Exact Mass358.01
IUPAC Name5-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
SMILESFC(F)(F)c1nsc(N2CCCN(CCBr)CC2)n1
InChIInChI=1S/C10H14BrF3N4S/c11-2-5-17-3-1-4-18(7-6-17)9-15-8(16-19-9)10(12,13)14/h1-7H2
InChIKeyCPUGHVIZYUBMDN-UHFFFAOYSA-N
XLogP2.46
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 52.46
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 5-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole (CID 107306111) is 5-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole is FC(F)(F)c1nsc(N2CCCN(CCBr)CC2)n1.
What is the InChIKey of 5-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole?
The InChIKey is CPUGHVIZYUBMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrF3N4S/c11-2-5-17-3-1-4-18(7-6-17)9-15-8(16-19-9)10(12,13)14/h1-7H2.
What are the key properties of 5-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole?
5-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole has a molecular weight of 359.22 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 107306111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).