butyl 2,2-dibromo-2-phenylacetate

C12H14Br2O2 — CID 67401521

IUPACbutyl 2,2-dibromo-2-phenylacetate
SMILESCCCCOC(=O)C(Br)(Br)c1ccccc1
InChIInChI=1S/C12H14Br2O2/c1-2-3-9-16-11(15)12(13,14)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChIKeyOCQGBWVLSLPRHO-UHFFFAOYSA-N
MW350.05 g/mol
LogP3.97
Rot. Bonds5

About butyl 2,2-dibromo-2-phenylacetate

butyl 2,2-dibromo-2-phenylacetate (PubChem CID 67401521) has the molecular formula C12H14Br2O2 and a molecular weight of 350.05 g/mol. Its IUPAC name is butyl 2,2-dibromo-2-phenylacetate.

Molecular Properties

Compound Namebutyl 2,2-dibromo-2-phenylacetate
PubChem CID67401521
Molecular FormulaC12H14Br2O2
Molecular Weight350.05 g/mol
Exact Mass347.94
IUPAC Namebutyl 2,2-dibromo-2-phenylacetate
SMILESCCCCOC(=O)C(Br)(Br)c1ccccc1
InChIInChI=1S/C12H14Br2O2/c1-2-3-9-16-11(15)12(13,14)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChIKeyOCQGBWVLSLPRHO-UHFFFAOYSA-N
XLogP3.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.05
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dibutyl 2-chloro-2-phenylpropanedioate
CID 19073801
butyl 3-amino-2-hydroxy-2-phenylpropanoate
CID 54483701
dibutyl 2-phenyl-2-propan-2-ylpropanedioate
CID 118088461
hexyl 3-methoxy-2,2-diphenylpropanoate
CID 137478928
hexyl 2-hydroxy-4,4-dimethyl-2-phenylpentanoate
CID 141071609
methyl 2,2-dibromo-2-phenylacetate
CID 59974916
butyl 2-benzyl-2-butylhexanoate
CID 57035745
butyl 5-phenylnonan-5-yl carbonate
CID 174564437
(111C)butyl benzoate
CID 11994383
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
benzoic acid;butyl acetate
CID 67420594
1,1'-biphenyl;butyl benzoate
CID 67401065

Frequently Asked Questions

What is the IUPAC name of butyl 2,2-dibromo-2-phenylacetate?
The IUPAC name of butyl 2,2-dibromo-2-phenylacetate (CID 67401521) is butyl 2,2-dibromo-2-phenylacetate.
What is the SMILES notation for butyl 2,2-dibromo-2-phenylacetate?
The canonical SMILES for butyl 2,2-dibromo-2-phenylacetate is CCCCOC(=O)C(Br)(Br)c1ccccc1.
What is the InChIKey of butyl 2,2-dibromo-2-phenylacetate?
The InChIKey is OCQGBWVLSLPRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2O2/c1-2-3-9-16-11(15)12(13,14)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3.
What are the key properties of butyl 2,2-dibromo-2-phenylacetate?
butyl 2,2-dibromo-2-phenylacetate has a molecular weight of 350.05 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,2-dibromo-2-phenylacetate is sourced from PubChem (CID 67401521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).