(2,4-dibromo-4,4-difluorobutyl) benzoate

C11H10Br2F2O2 — CID 54143178

IUPAC(2,4-dibromo-4,4-difluorobutyl) benzoate
SMILESO=C(OCC(Br)CC(F)(F)Br)c1ccccc1
InChIInChI=1S/C11H10Br2F2O2/c12-9(6-11(13,14)15)7-17-10(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyOCMVGUXUACDLCC-UHFFFAOYSA-N
MW372.00 g/mol
LogP3.98
Rot. Bonds5

About (2,4-dibromo-4,4-difluorobutyl) benzoate

(2,4-dibromo-4,4-difluorobutyl) benzoate (PubChem CID 54143178) has the molecular formula C11H10Br2F2O2 and a molecular weight of 372.00 g/mol. Its IUPAC name is (2,4-dibromo-4,4-difluorobutyl) benzoate.

Molecular Properties

Compound Name(2,4-dibromo-4,4-difluorobutyl) benzoate
PubChem CID54143178
Molecular FormulaC11H10Br2F2O2
Molecular Weight372.00 g/mol
Exact Mass369.90
IUPAC Name(2,4-dibromo-4,4-difluorobutyl) benzoate
SMILESO=C(OCC(Br)CC(F)(F)Br)c1ccccc1
InChIInChI=1S/C11H10Br2F2O2/c12-9(6-11(13,14)15)7-17-10(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyOCMVGUXUACDLCC-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.00
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
bis(2,3-dibromopropyl) benzene-1,4-dicarboxylate
CID 69200066
[(2S)-3-bromo-2-hydroxypropyl] benzoate
CID 102158882
[(2R)-3-bromo-2-hydroxypropyl] benzoate
CID 102180802
methane;[(2S,3R)-4,4,4-trifluoro-2,3-dihydroxybutyl] benzoate;(2S,3R)-1,1,1-trifluoropentane-2,3-diol
CID 157079554
[(2S,3R,4S,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 24838313
[(2R,3R,4R,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 14018806
[3-(benzoyloxymethyl)-2-benzyl-4-phenylbutyl] benzoate
CID 141068150
(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol
CID 70529802
[(2R)-2-amino-3-chloropropyl] benzoate
CID 40622479
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
[(2R)-2-phenylpropyl] benzoate
CID 101021839

Frequently Asked Questions

What is the IUPAC name of (2,4-dibromo-4,4-difluorobutyl) benzoate?
The IUPAC name of (2,4-dibromo-4,4-difluorobutyl) benzoate (CID 54143178) is (2,4-dibromo-4,4-difluorobutyl) benzoate.
What is the SMILES notation for (2,4-dibromo-4,4-difluorobutyl) benzoate?
The canonical SMILES for (2,4-dibromo-4,4-difluorobutyl) benzoate is O=C(OCC(Br)CC(F)(F)Br)c1ccccc1.
What is the InChIKey of (2,4-dibromo-4,4-difluorobutyl) benzoate?
The InChIKey is OCMVGUXUACDLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2F2O2/c12-9(6-11(13,14)15)7-17-10(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2.
What are the key properties of (2,4-dibromo-4,4-difluorobutyl) benzoate?
(2,4-dibromo-4,4-difluorobutyl) benzoate has a molecular weight of 372.00 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dibromo-4,4-difluorobutyl) benzoate is sourced from PubChem (CID 54143178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).