5-(3-bromopyrrolidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole

C7H7BrF3N3S — CID 107306116

IUPAC5-(3-bromopyrrolidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole
SMILESFC(F)(F)c1nsc(N2CCC(Br)C2)n1
InChIInChI=1S/C7H7BrF3N3S/c8-4-1-2-14(3-4)6-12-5(13-15-6)7(9,10)11/h4H,1-3H2
InChIKeyWUCGUMWXVQBXCM-UHFFFAOYSA-N
MW302.12 g/mol
LogP2.53
Rot. Bonds1

About 5-(3-bromopyrrolidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole

5-(3-bromopyrrolidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole (PubChem CID 107306116) has the molecular formula C7H7BrF3N3S and a molecular weight of 302.12 g/mol. Its IUPAC name is 5-(3-bromopyrrolidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(3-bromopyrrolidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole
PubChem CID107306116
Molecular FormulaC7H7BrF3N3S
Molecular Weight302.12 g/mol
Exact Mass300.95
IUPAC Name5-(3-bromopyrrolidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole
SMILESFC(F)(F)c1nsc(N2CCC(Br)C2)n1
InChIInChI=1S/C7H7BrF3N3S/c8-4-1-2-14(3-4)6-12-5(13-15-6)7(9,10)11/h4H,1-3H2
InChIKeyWUCGUMWXVQBXCM-UHFFFAOYSA-N
XLogP2.53
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 52.53
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 5-(3-bromopyrrolidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-(3-bromopyrrolidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole (CID 107306116) is 5-(3-bromopyrrolidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-(3-bromopyrrolidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-(3-bromopyrrolidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole is FC(F)(F)c1nsc(N2CCC(Br)C2)n1.
What is the InChIKey of 5-(3-bromopyrrolidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
The InChIKey is WUCGUMWXVQBXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrF3N3S/c8-4-1-2-14(3-4)6-12-5(13-15-6)7(9,10)11/h4H,1-3H2.
What are the key properties of 5-(3-bromopyrrolidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
5-(3-bromopyrrolidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole has a molecular weight of 302.12 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromopyrrolidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 107306116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).