2-(4-bromophenyl)-2,2-difluoroethanol;[2-(4-bromophenyl)-2,2-difluoroethyl] acetate

C18H16Br2F4O3 — CID 159440889

IUPAC2-(4-bromophenyl)-2,2-difluoroethanol;[2-(4-bromophenyl)-2,2-difluoroethyl] acetate
SMILESCC(=O)OCC(F)(F)c1ccc(Br)cc1.OCC(F)(F)c1ccc(Br)cc1
InChIInChI=1S/C10H9BrF2O2.C8H7BrF2O/c1-7(14)15-6-10(12,13)8-2-4-9(11)5-3-8;9-7-3-1-6(2-4-7)8(10,11)5-12/h2-5H,6H2,1H3;1-4,12H,5H2
InChIKeyLSDSFJYIONQYHR-UHFFFAOYSA-N
MW516.12 g/mol
LogP5.64
Rot. Bonds5

About 2-(4-bromophenyl)-2,2-difluoroethanol;[2-(4-bromophenyl)-2,2-difluoroethyl] acetate

2-(4-bromophenyl)-2,2-difluoroethanol;[2-(4-bromophenyl)-2,2-difluoroethyl] acetate (PubChem CID 159440889) has the molecular formula C18H16Br2F4O3 and a molecular weight of 516.12 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2,2-difluoroethanol;[2-(4-bromophenyl)-2,2-difluoroethyl] acetate.

Molecular Properties

Compound Name2-(4-bromophenyl)-2,2-difluoroethanol;[2-(4-bromophenyl)-2,2-difluoroethyl] acetate
PubChem CID159440889
Molecular FormulaC18H16Br2F4O3
Molecular Weight516.12 g/mol
Exact Mass513.94
IUPAC Name2-(4-bromophenyl)-2,2-difluoroethanol;[2-(4-bromophenyl)-2,2-difluoroethyl] acetate
SMILESCC(=O)OCC(F)(F)c1ccc(Br)cc1.OCC(F)(F)c1ccc(Br)cc1
InChIInChI=1S/C10H9BrF2O2.C8H7BrF2O/c1-7(14)15-6-10(12,13)8-2-4-9(11)5-3-8;9-7-3-1-6(2-4-7)8(10,11)5-12/h2-5H,6H2,1H3;1-4,12H,5H2
InChIKeyLSDSFJYIONQYHR-UHFFFAOYSA-N
XLogP5.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.12
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2,2-difluoroethanol;[2-(4-bromophenyl)-2,2-difluoroethyl] acetate?
The IUPAC name of 2-(4-bromophenyl)-2,2-difluoroethanol;[2-(4-bromophenyl)-2,2-difluoroethyl] acetate (CID 159440889) is 2-(4-bromophenyl)-2,2-difluoroethanol;[2-(4-bromophenyl)-2,2-difluoroethyl] acetate.
What is the SMILES notation for 2-(4-bromophenyl)-2,2-difluoroethanol;[2-(4-bromophenyl)-2,2-difluoroethyl] acetate?
The canonical SMILES for 2-(4-bromophenyl)-2,2-difluoroethanol;[2-(4-bromophenyl)-2,2-difluoroethyl] acetate is CC(=O)OCC(F)(F)c1ccc(Br)cc1.OCC(F)(F)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-2,2-difluoroethanol;[2-(4-bromophenyl)-2,2-difluoroethyl] acetate?
The InChIKey is LSDSFJYIONQYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2O2.C8H7BrF2O/c1-7(14)15-6-10(12,13)8-2-4-9(11)5-3-8;9-7-3-1-6(2-4-7)8(10,11)5-12/h2-5H,6H2,1H3;1-4,12H,5H2.
What are the key properties of 2-(4-bromophenyl)-2,2-difluoroethanol;[2-(4-bromophenyl)-2,2-difluoroethyl] acetate?
2-(4-bromophenyl)-2,2-difluoroethanol;[2-(4-bromophenyl)-2,2-difluoroethyl] acetate has a molecular weight of 516.12 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2,2-difluoroethanol;[2-(4-bromophenyl)-2,2-difluoroethyl] acetate is sourced from PubChem (CID 159440889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).