3-bromo-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile

C6H3BrF3N3S — CID 107306026

IUPAC3-bromo-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile
SMILESN#CC(CBr)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C6H3BrF3N3S/c7-1-3(2-11)4-12-5(13-14-4)6(8,9)10/h3H,1H2
InChIKeyPVEVPKGIXMOQKJ-UHFFFAOYSA-N
MW286.08 g/mol
LogP2.56
Rot. Bonds2

About 3-bromo-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile

3-bromo-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile (PubChem CID 107306026) has the molecular formula C6H3BrF3N3S and a molecular weight of 286.08 g/mol. Its IUPAC name is 3-bromo-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile.

Molecular Properties

Compound Name3-bromo-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile
PubChem CID107306026
Molecular FormulaC6H3BrF3N3S
Molecular Weight286.08 g/mol
Exact Mass284.92
IUPAC Name3-bromo-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile
SMILESN#CC(CBr)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C6H3BrF3N3S/c7-1-3(2-11)4-12-5(13-14-4)6(8,9)10/h3H,1H2
InChIKeyPVEVPKGIXMOQKJ-UHFFFAOYSA-N
XLogP2.56
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.08
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]acetonitrile
CID 107306014
2-Methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile
CID 130544437
3-Bromo-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanenitrile
CID 65272929
3-Bromo-2-(3-propyl-1,2,4-thiadiazol-5-yl)propanenitrile
CID 65277449
3-Bromo-2-(3-ethyl-1,2,4-thiadiazol-5-yl)propanenitrile
CID 65277450
3-Bromo-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanenitrile
CID 65277452
3-Bromo-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanenitrile
CID 65277507
3-Bromo-2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)propanenitrile
CID 65277508

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile?
The IUPAC name of 3-bromo-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile (CID 107306026) is 3-bromo-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile.
What is the SMILES notation for 3-bromo-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile?
The canonical SMILES for 3-bromo-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile is N#CC(CBr)c1nc(C(F)(F)F)ns1.
What is the InChIKey of 3-bromo-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile?
The InChIKey is PVEVPKGIXMOQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrF3N3S/c7-1-3(2-11)4-12-5(13-14-4)6(8,9)10/h3H,1H2.
What are the key properties of 3-bromo-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile?
3-bromo-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile has a molecular weight of 286.08 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile is sourced from PubChem (CID 107306026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).