(Z)-3-bromo-4-(4-ethylphenyl)-1,1,1-trifluorobut-3-en-2-ol

C₁₂H₁₂BrF₃O — CID 101155856

About (Z)-3-bromo-4-(4-ethylphenyl)-1,1,1-trifluorobut-3-en-2-ol

(Z)-3-bromo-4-(4-ethylphenyl)-1,1,1-trifluorobut-3-en-2-ol (PubChem CID 101155856) has the molecular formula C₁₂H₁₂BrF₃O and a molecular weight of 309.13 g/mol. Its IUPAC name is (Z)-3-bromo-4-(4-ethylphenyl)-1,1,1-trifluorobut-3-en-2-ol.

Molecular Properties

• Compound Name: (Z)-3-bromo-4-(4-ethylphenyl)-1,1,1-trifluorobut-3-en-2-ol
• PubChem CID: 101155856
• Molecular Formula: C₁₂H₁₂BrF₃O
• Molecular Weight: 309.13 g/mol
• Exact Mass: 308.00
• IUPAC Name: (Z)-3-bromo-4-(4-ethylphenyl)-1,1,1-trifluorobut-3-en-2-ol
• SMILES: CCc1ccc(/C=C(\Br)C(O)C(F)(F)F)cc1
• InChI: InChI=1S/C12H12BrF3O/c1-2-8-3-5-9(6-4-8)7-10(13)11(17)12(14,15)16/h3-7,11,17H,2H2,1H3/b10-7-
• InChIKey: CQPGDXDWWCLUDX-YFHOEESVSA-N
• XLogP: 3.91
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	309.13
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of (Z)-3-bromo-4-(4-ethylphenyl)-1,1,1-trifluorobut-3-en-2-ol?

The IUPAC name of (Z)-3-bromo-4-(4-ethylphenyl)-1,1,1-trifluorobut-3-en-2-ol (CID 101155856) is (Z)-3-bromo-4-(4-ethylphenyl)-1,1,1-trifluorobut-3-en-2-ol.

What is the SMILES notation for (Z)-3-bromo-4-(4-ethylphenyl)-1,1,1-trifluorobut-3-en-2-ol?

The canonical SMILES for (Z)-3-bromo-4-(4-ethylphenyl)-1,1,1-trifluorobut-3-en-2-ol is CCc1ccc(/C=C(\Br)C(O)C(F)(F)F)cc1.

What is the InChIKey of (Z)-3-bromo-4-(4-ethylphenyl)-1,1,1-trifluorobut-3-en-2-ol?

The InChIKey is CQPGDXDWWCLUDX-YFHOEESVSA-N. The full InChI is InChI=1S/C12H12BrF3O/c1-2-8-3-5-9(6-4-8)7-10(13)11(17)12(14,15)16/h3-7,11,17H,2H2,1H3/b10-7-.

What are the key properties of (Z)-3-bromo-4-(4-ethylphenyl)-1,1,1-trifluorobut-3-en-2-ol?

(Z)-3-bromo-4-(4-ethylphenyl)-1,1,1-trifluorobut-3-en-2-ol has a molecular weight of 309.13 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-bromo-4-(4-ethylphenyl)-1,1,1-trifluorobut-3-en-2-ol is sourced from PubChem (CID 101155856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 101155856 — identifiers, structure, computed properties (public domain)

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