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

C12H12BrF3O — CID 101155856

IUPAC(Z)-3-bromo-4-(4-ethylphenyl)-1,1,1-trifluorobut-3-en-2-ol
SMILESCCc1ccc(/C=C(\Br)C(O)C(F)(F)F)cc1
InChIInChI=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-
InChIKeyCQPGDXDWWCLUDX-YFHOEESVSA-N
MW309.13 g/mol
LogP3.91
Rot. Bonds3

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 CID101155856
Molecular FormulaC12H12BrF3O
Molecular Weight309.13 g/mol
Exact Mass308.00
IUPAC Name(Z)-3-bromo-4-(4-ethylphenyl)-1,1,1-trifluorobut-3-en-2-ol
SMILESCCc1ccc(/C=C(\Br)C(O)C(F)(F)F)cc1
InChIInChI=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-
InChIKeyCQPGDXDWWCLUDX-YFHOEESVSA-N
XLogP3.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.13
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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).