4-bromo-2,2-diphenylbutanoic acid

C16H15BrO2 — CID 2756959

IUPAC4-bromo-2,2-diphenylbutanoic acid
SMILESO=C(O)C(CCBr)(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15BrO2/c17-12-11-16(15(18)19,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,19)
InChIKeyGFIYIIRFIODLLU-UHFFFAOYSA-N
MW319.20 g/mol
LogP3.84
Rot. Bonds5

About 4-bromo-2,2-diphenylbutanoic acid

4-bromo-2,2-diphenylbutanoic acid (PubChem CID 2756959) has the molecular formula C16H15BrO2 and a molecular weight of 319.20 g/mol. Its IUPAC name is 4-bromo-2,2-diphenylbutanoic acid.

Molecular Properties

Compound Name4-bromo-2,2-diphenylbutanoic acid
PubChem CID2756959
Molecular FormulaC16H15BrO2
Molecular Weight319.20 g/mol
Exact Mass318.03
IUPAC Name4-bromo-2,2-diphenylbutanoic acid
SMILESO=C(O)C(CCBr)(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15BrO2/c17-12-11-16(15(18)19,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,19)
InChIKeyGFIYIIRFIODLLU-UHFFFAOYSA-N
XLogP3.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 53.84
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 4-bromo-2,2-diphenylbutanoic acid?
The IUPAC name of 4-bromo-2,2-diphenylbutanoic acid (CID 2756959) is 4-bromo-2,2-diphenylbutanoic acid.
What is the SMILES notation for 4-bromo-2,2-diphenylbutanoic acid?
The canonical SMILES for 4-bromo-2,2-diphenylbutanoic acid is O=C(O)C(CCBr)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-bromo-2,2-diphenylbutanoic acid?
The InChIKey is GFIYIIRFIODLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO2/c17-12-11-16(15(18)19,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,19).
What are the key properties of 4-bromo-2,2-diphenylbutanoic acid?
4-bromo-2,2-diphenylbutanoic acid has a molecular weight of 319.20 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,2-diphenylbutanoic acid is sourced from PubChem (CID 2756959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).