1-(4-bromo-3,5-dichlorophenyl)-2,2,2-trifluoroethanol

C8H4BrCl2F3O — CID 90218259

IUPAC1-(4-bromo-3,5-dichlorophenyl)-2,2,2-trifluoroethanol
SMILESOC(c1cc(Cl)c(Br)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C8H4BrCl2F3O/c9-6-4(10)1-3(2-5(6)11)7(15)8(12,13)14/h1-2,7,15H
InChIKeyRMZFMGQTNGROMG-UHFFFAOYSA-N
MW323.92 g/mol
LogP4.35
Rot. Bonds1

About 1-(4-bromo-3,5-dichlorophenyl)-2,2,2-trifluoroethanol

1-(4-bromo-3,5-dichlorophenyl)-2,2,2-trifluoroethanol (PubChem CID 90218259) has the molecular formula C8H4BrCl2F3O and a molecular weight of 323.92 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dichlorophenyl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(4-bromo-3,5-dichlorophenyl)-2,2,2-trifluoroethanol
PubChem CID90218259
Molecular FormulaC8H4BrCl2F3O
Molecular Weight323.92 g/mol
Exact Mass321.88
IUPAC Name1-(4-bromo-3,5-dichlorophenyl)-2,2,2-trifluoroethanol
SMILESOC(c1cc(Cl)c(Br)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C8H4BrCl2F3O/c9-6-4(10)1-3(2-5(6)11)7(15)8(12,13)14/h1-2,7,15H
InChIKeyRMZFMGQTNGROMG-UHFFFAOYSA-N
XLogP4.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.92
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dichlorophenyl)-2,2,2-trifluoroethanol?
The IUPAC name of 1-(4-bromo-3,5-dichlorophenyl)-2,2,2-trifluoroethanol (CID 90218259) is 1-(4-bromo-3,5-dichlorophenyl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(4-bromo-3,5-dichlorophenyl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(4-bromo-3,5-dichlorophenyl)-2,2,2-trifluoroethanol is OC(c1cc(Cl)c(Br)c(Cl)c1)C(F)(F)F.
What is the InChIKey of 1-(4-bromo-3,5-dichlorophenyl)-2,2,2-trifluoroethanol?
The InChIKey is RMZFMGQTNGROMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrCl2F3O/c9-6-4(10)1-3(2-5(6)11)7(15)8(12,13)14/h1-2,7,15H.
What are the key properties of 1-(4-bromo-3,5-dichlorophenyl)-2,2,2-trifluoroethanol?
1-(4-bromo-3,5-dichlorophenyl)-2,2,2-trifluoroethanol has a molecular weight of 323.92 g/mol, XLogP of 4.35, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dichlorophenyl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 90218259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).