(4-bromo-2-fluorophenyl) 2-bromo-4-fluorobenzoate

C13H6Br2F2O2 — CID 16563059

IUPAC(4-bromo-2-fluorophenyl) 2-bromo-4-fluorobenzoate
SMILESO=C(Oc1ccc(Br)cc1F)c1ccc(F)cc1Br
InChIInChI=1S/C13H6Br2F2O2/c14-7-1-4-12(11(17)5-7)19-13(18)9-3-2-8(16)6-10(9)15/h1-6H
InChIKeyBMHWYTRBPYVDGO-UHFFFAOYSA-N
MW391.99 g/mol
LogP4.71
Rot. Bonds2

About (4-bromo-2-fluorophenyl) 2-bromo-4-fluorobenzoate

(4-bromo-2-fluorophenyl) 2-bromo-4-fluorobenzoate (PubChem CID 16563059) has the molecular formula C13H6Br2F2O2 and a molecular weight of 391.99 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl) 2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl) 2-bromo-4-fluorobenzoate
PubChem CID16563059
Molecular FormulaC13H6Br2F2O2
Molecular Weight391.99 g/mol
Exact Mass389.87
IUPAC Name(4-bromo-2-fluorophenyl) 2-bromo-4-fluorobenzoate
SMILESO=C(Oc1ccc(Br)cc1F)c1ccc(F)cc1Br
InChIInChI=1S/C13H6Br2F2O2/c14-7-1-4-12(11(17)5-7)19-13(18)9-3-2-8(16)6-10(9)15/h1-6H
InChIKeyBMHWYTRBPYVDGO-UHFFFAOYSA-N
XLogP4.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.99
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-fluorophenyl) 5-bromo-2-fluorobenzoate
CID 78777005
(2,4-dibromophenyl) 2-fluorobenzoate
CID 23011822
(4-bromo-2-fluorophenyl) 5-bromofuran-2-carboxylate
CID 16551440
(4-bromo-2-fluorophenyl) 2-chloro-4-nitrobenzoate
CID 8868500
bis(2-bromo-4-fluorophenyl) benzene-1,4-dicarboxylate
CID 91742491
(4-cyano-2-ethoxyphenyl) 2-bromo-4-fluorobenzoate
CID 55387822
(4-bromo-2-fluorophenyl) prop-2-enoate
CID 174643250
2-(4-bromo-2-fluorophenoxy)-1-(2,5-difluorophenyl)ethanone
CID 60626920
(4-cyanophenyl) 2-bromo-4-fluorobenzoate
CID 27666872
1-[5-bromo-2-(2-bromo-4-fluorophenoxy)phenyl]ethanone
CID 82967321
(2-bromo-4-fluorophenyl)-(2,4-difluorophenyl)methanone
CID 43160008
(4-bromo-2-fluorophenyl) 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 9114502

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl) 2-bromo-4-fluorobenzoate?
The IUPAC name of (4-bromo-2-fluorophenyl) 2-bromo-4-fluorobenzoate (CID 16563059) is (4-bromo-2-fluorophenyl) 2-bromo-4-fluorobenzoate.
What is the SMILES notation for (4-bromo-2-fluorophenyl) 2-bromo-4-fluorobenzoate?
The canonical SMILES for (4-bromo-2-fluorophenyl) 2-bromo-4-fluorobenzoate is O=C(Oc1ccc(Br)cc1F)c1ccc(F)cc1Br.
What is the InChIKey of (4-bromo-2-fluorophenyl) 2-bromo-4-fluorobenzoate?
The InChIKey is BMHWYTRBPYVDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Br2F2O2/c14-7-1-4-12(11(17)5-7)19-13(18)9-3-2-8(16)6-10(9)15/h1-6H.
What are the key properties of (4-bromo-2-fluorophenyl) 2-bromo-4-fluorobenzoate?
(4-bromo-2-fluorophenyl) 2-bromo-4-fluorobenzoate has a molecular weight of 391.99 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl) 2-bromo-4-fluorobenzoate is sourced from PubChem (CID 16563059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).