About 3-bromo-1,1,3-trifluoroprop-1-ene
3-bromo-1,1,3-trifluoroprop-1-ene (PubChem CID 88814074) has the molecular formula C3H2BrF3
and a molecular weight of 174.95 g/mol. Its IUPAC name is 3-bromo-1,1,3-trifluoroprop-1-ene.
Molecular Properties
| Compound Name | 3-bromo-1,1,3-trifluoroprop-1-ene |
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| PubChem CID | 88814074 |
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| Molecular Formula | C3H2BrF3 |
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| Molecular Weight | 174.95 g/mol |
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| Exact Mass | 173.93 |
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| IUPAC Name | 3-bromo-1,1,3-trifluoroprop-1-ene |
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| SMILES | FC(F)=CC(F)Br |
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| InChI | InChI=1S/C3H2BrF3/c4-2(5)1-3(6)7/h1-2H |
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| InChIKey | ONSHAZUYDPFFCG-UHFFFAOYSA-N |
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| XLogP | 2.46 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 1 |
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| Heavy Atoms | 7 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 174.95 |
| LogP ≤ 5 | 2.46 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
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 3-bromo-1,1,3-trifluoroprop-1-ene?
The IUPAC name of 3-bromo-1,1,3-trifluoroprop-1-ene (CID 88814074) is 3-bromo-1,1,3-trifluoroprop-1-ene.
What is the SMILES notation for 3-bromo-1,1,3-trifluoroprop-1-ene?
The canonical SMILES for 3-bromo-1,1,3-trifluoroprop-1-ene is FC(F)=CC(F)Br.
What is the InChIKey of 3-bromo-1,1,3-trifluoroprop-1-ene?
The InChIKey is ONSHAZUYDPFFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2BrF3/c4-2(5)1-3(6)7/h1-2H.
What are the key properties of 3-bromo-1,1,3-trifluoroprop-1-ene?
3-bromo-1,1,3-trifluoroprop-1-ene has a molecular weight of 174.95 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,1,3-trifluoroprop-1-ene is sourced from PubChem (CID 88814074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).