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

C8H9BrF3N3S — CID 114450334

IUPAC2-[3-(bromomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)(F)c1nnc(N2CCC(CBr)C2)s1
InChIInChI=1S/C8H9BrF3N3S/c9-3-5-1-2-15(4-5)7-14-13-6(16-7)8(10,11)12/h5H,1-4H2
InChIKeyORABLFMKXNNMQE-UHFFFAOYSA-N
MW316.15 g/mol
LogP2.78
Rot. Bonds2

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

2-[3-(bromomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 114450334) has the molecular formula C8H9BrF3N3S and a molecular weight of 316.15 g/mol. Its IUPAC name is 2-[3-(bromomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[3-(bromomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID114450334
Molecular FormulaC8H9BrF3N3S
Molecular Weight316.15 g/mol
Exact Mass314.97
IUPAC Name2-[3-(bromomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)(F)c1nnc(N2CCC(CBr)C2)s1
InChIInChI=1S/C8H9BrF3N3S/c9-3-5-1-2-15(4-5)7-14-13-6(16-7)8(10,11)12/h5H,1-4H2
InChIKeyORABLFMKXNNMQE-UHFFFAOYSA-N
XLogP2.78
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 52.78
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 2-[3-(bromomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[3-(bromomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 114450334) is 2-[3-(bromomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[3-(bromomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[3-(bromomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is FC(F)(F)c1nnc(N2CCC(CBr)C2)s1.
What is the InChIKey of 2-[3-(bromomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is ORABLFMKXNNMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF3N3S/c9-3-5-1-2-15(4-5)7-14-13-6(16-7)8(10,11)12/h5H,1-4H2.
What are the key properties of 2-[3-(bromomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-[3-(bromomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 316.15 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(bromomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 114450334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).