5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine

C9H12BrF3N4S — CID 103749810

IUPAC5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)CN1CCC(CNc2nnc(Br)s2)C1
InChIInChI=1S/C9H12BrF3N4S/c10-7-15-16-8(18-7)14-3-6-1-2-17(4-6)5-9(11,12)13/h6H,1-5H2,(H,14,16)
InChIKeyYWYUDUWBUQMQBD-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.60
Rot. Bonds4

About 5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine

5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 103749810) has the molecular formula C9H12BrF3N4S and a molecular weight of 345.19 g/mol. Its IUPAC name is 5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine
PubChem CID103749810
Molecular FormulaC9H12BrF3N4S
Molecular Weight345.19 g/mol
Exact Mass343.99
IUPAC Name5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)CN1CCC(CNc2nnc(Br)s2)C1
InChIInChI=1S/C9H12BrF3N4S/c10-7-15-16-8(18-7)14-3-6-1-2-17(4-6)5-9(11,12)13/h6H,1-5H2,(H,14,16)
InChIKeyYWYUDUWBUQMQBD-UHFFFAOYSA-N
XLogP2.60
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine (CID 103749810) is 5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine is FC(F)(F)CN1CCC(CNc2nnc(Br)s2)C1.
What is the InChIKey of 5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is YWYUDUWBUQMQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrF3N4S/c10-7-15-16-8(18-7)14-3-6-1-2-17(4-6)5-9(11,12)13/h6H,1-5H2,(H,14,16).
What are the key properties of 5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine?
5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 345.19 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 103749810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).