1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanol

C8H5BrClF3O — CID 83230894

IUPAC1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanol
SMILESOC(c1ccc(Cl)c(Br)c1)C(F)(F)F
InChIInChI=1S/C8H5BrClF3O/c9-5-3-4(1-2-6(5)10)7(14)8(11,12)13/h1-3,7,14H
InChIKeyONTXDZYLWLEIBL-UHFFFAOYSA-N
MW289.48 g/mol
LogP3.70
Rot. Bonds1

About 1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanol

1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanol (PubChem CID 83230894) has the molecular formula C8H5BrClF3O and a molecular weight of 289.48 g/mol. Its IUPAC name is 1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanol
PubChem CID83230894
Molecular FormulaC8H5BrClF3O
Molecular Weight289.48 g/mol
Exact Mass287.92
IUPAC Name1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanol
SMILESOC(c1ccc(Cl)c(Br)c1)C(F)(F)F
InChIInChI=1S/C8H5BrClF3O/c9-5-3-4(1-2-6(5)10)7(14)8(11,12)13/h1-3,7,14H
InChIKeyONTXDZYLWLEIBL-UHFFFAOYSA-N
XLogP3.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.48
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanol?
The IUPAC name of 1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanol (CID 83230894) is 1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanol is OC(c1ccc(Cl)c(Br)c1)C(F)(F)F.
What is the InChIKey of 1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanol?
The InChIKey is ONTXDZYLWLEIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClF3O/c9-5-3-4(1-2-6(5)10)7(14)8(11,12)13/h1-3,7,14H.
What are the key properties of 1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanol?
1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanol has a molecular weight of 289.48 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 83230894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).