(E,2R)-4-(4-bromophenyl)-1,1,1-trichlorobut-3-en-2-ol

C10H8BrCl3O — CID 125476149

IUPAC(E,2R)-4-(4-bromophenyl)-1,1,1-trichlorobut-3-en-2-ol
SMILESO[C@H](/C=C/c1ccc(Br)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H8BrCl3O/c11-8-4-1-7(2-5-8)3-6-9(15)10(12,13)14/h1-6,9,15H/b6-3+/t9-/m1/s1
InChIKeyCRXXKZFRBIHPIC-BSPAPZMXSA-N
MW330.44 g/mol
LogP4.19
Rot. Bonds2

About (E,2R)-4-(4-bromophenyl)-1,1,1-trichlorobut-3-en-2-ol

(E,2R)-4-(4-bromophenyl)-1,1,1-trichlorobut-3-en-2-ol (PubChem CID 125476149) has the molecular formula C10H8BrCl3O and a molecular weight of 330.44 g/mol. Its IUPAC name is (E,2R)-4-(4-bromophenyl)-1,1,1-trichlorobut-3-en-2-ol.

Molecular Properties

Compound Name(E,2R)-4-(4-bromophenyl)-1,1,1-trichlorobut-3-en-2-ol
PubChem CID125476149
Molecular FormulaC10H8BrCl3O
Molecular Weight330.44 g/mol
Exact Mass327.88
IUPAC Name(E,2R)-4-(4-bromophenyl)-1,1,1-trichlorobut-3-en-2-ol
SMILESO[C@H](/C=C/c1ccc(Br)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H8BrCl3O/c11-8-4-1-7(2-5-8)3-6-9(15)10(12,13)14/h1-6,9,15H/b6-3+/t9-/m1/s1
InChIKeyCRXXKZFRBIHPIC-BSPAPZMXSA-N
XLogP4.19
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (E,2R)-4-(4-bromophenyl)-1,1,1-trichlorobut-3-en-2-ol?
The IUPAC name of (E,2R)-4-(4-bromophenyl)-1,1,1-trichlorobut-3-en-2-ol (CID 125476149) is (E,2R)-4-(4-bromophenyl)-1,1,1-trichlorobut-3-en-2-ol.
What is the SMILES notation for (E,2R)-4-(4-bromophenyl)-1,1,1-trichlorobut-3-en-2-ol?
The canonical SMILES for (E,2R)-4-(4-bromophenyl)-1,1,1-trichlorobut-3-en-2-ol is O[C@H](/C=C/c1ccc(Br)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of (E,2R)-4-(4-bromophenyl)-1,1,1-trichlorobut-3-en-2-ol?
The InChIKey is CRXXKZFRBIHPIC-BSPAPZMXSA-N. The full InChI is InChI=1S/C10H8BrCl3O/c11-8-4-1-7(2-5-8)3-6-9(15)10(12,13)14/h1-6,9,15H/b6-3+/t9-/m1/s1.
What are the key properties of (E,2R)-4-(4-bromophenyl)-1,1,1-trichlorobut-3-en-2-ol?
(E,2R)-4-(4-bromophenyl)-1,1,1-trichlorobut-3-en-2-ol has a molecular weight of 330.44 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-4-(4-bromophenyl)-1,1,1-trichlorobut-3-en-2-ol is sourced from PubChem (CID 125476149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).