2-benzyl-1-bromo-1,1-difluoro-3-phenylpropan-2-ol

C16H15BrF2O — CID 107140484

IUPAC2-benzyl-1-bromo-1,1-difluoro-3-phenylpropan-2-ol
SMILESOC(Cc1ccccc1)(Cc1ccccc1)C(F)(F)Br
InChIInChI=1S/C16H15BrF2O/c17-16(18,19)15(20,11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,20H,11-12H2
InChIKeyHVMZNSIVGPEZSG-UHFFFAOYSA-N
MW341.19 g/mol
LogP4.19
Rot. Bonds5

About 2-benzyl-1-bromo-1,1-difluoro-3-phenylpropan-2-ol

2-benzyl-1-bromo-1,1-difluoro-3-phenylpropan-2-ol (PubChem CID 107140484) has the molecular formula C16H15BrF2O and a molecular weight of 341.19 g/mol. Its IUPAC name is 2-benzyl-1-bromo-1,1-difluoro-3-phenylpropan-2-ol.

Molecular Properties

Compound Name2-benzyl-1-bromo-1,1-difluoro-3-phenylpropan-2-ol
PubChem CID107140484
Molecular FormulaC16H15BrF2O
Molecular Weight341.19 g/mol
Exact Mass340.03
IUPAC Name2-benzyl-1-bromo-1,1-difluoro-3-phenylpropan-2-ol
SMILESOC(Cc1ccccc1)(Cc1ccccc1)C(F)(F)Br
InChIInChI=1S/C16H15BrF2O/c17-16(18,19)15(20,11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,20H,11-12H2
InChIKeyHVMZNSIVGPEZSG-UHFFFAOYSA-N
XLogP4.19
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
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 2-benzyl-1-bromo-1,1-difluoro-3-phenylpropan-2-ol?
The IUPAC name of 2-benzyl-1-bromo-1,1-difluoro-3-phenylpropan-2-ol (CID 107140484) is 2-benzyl-1-bromo-1,1-difluoro-3-phenylpropan-2-ol.
What is the SMILES notation for 2-benzyl-1-bromo-1,1-difluoro-3-phenylpropan-2-ol?
The canonical SMILES for 2-benzyl-1-bromo-1,1-difluoro-3-phenylpropan-2-ol is OC(Cc1ccccc1)(Cc1ccccc1)C(F)(F)Br.
What is the InChIKey of 2-benzyl-1-bromo-1,1-difluoro-3-phenylpropan-2-ol?
The InChIKey is HVMZNSIVGPEZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF2O/c17-16(18,19)15(20,11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,20H,11-12H2.
What are the key properties of 2-benzyl-1-bromo-1,1-difluoro-3-phenylpropan-2-ol?
2-benzyl-1-bromo-1,1-difluoro-3-phenylpropan-2-ol has a molecular weight of 341.19 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-bromo-1,1-difluoro-3-phenylpropan-2-ol is sourced from PubChem (CID 107140484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).