(2-fluorophenyl) 5-bromo-2-fluorobenzoate

C13H7BrF2O2 — CID 78777005

IUPAC(2-fluorophenyl) 5-bromo-2-fluorobenzoate
SMILESO=C(Oc1ccccc1F)c1cc(Br)ccc1F
InChIInChI=1S/C13H7BrF2O2/c14-8-5-6-10(15)9(7-8)13(17)18-12-4-2-1-3-11(12)16/h1-7H
InChIKeyNXJMAEZGBGNDBB-UHFFFAOYSA-N
MW313.10 g/mol
LogP3.95
Rot. Bonds2

About (2-fluorophenyl) 5-bromo-2-fluorobenzoate

(2-fluorophenyl) 5-bromo-2-fluorobenzoate (PubChem CID 78777005) has the molecular formula C13H7BrF2O2 and a molecular weight of 313.10 g/mol. Its IUPAC name is (2-fluorophenyl) 5-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name(2-fluorophenyl) 5-bromo-2-fluorobenzoate
PubChem CID78777005
Molecular FormulaC13H7BrF2O2
Molecular Weight313.10 g/mol
Exact Mass311.96
IUPAC Name(2-fluorophenyl) 5-bromo-2-fluorobenzoate
SMILESO=C(Oc1ccccc1F)c1cc(Br)ccc1F
InChIInChI=1S/C13H7BrF2O2/c14-8-5-6-10(15)9(7-8)13(17)18-12-4-2-1-3-11(12)16/h1-7H
InChIKeyNXJMAEZGBGNDBB-UHFFFAOYSA-N
XLogP3.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.10
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2-fluorophenyl) 5-bromo-2-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,4-dibromophenyl) 2-fluorobenzoate
CID 23011822
(4-bromo-2-chlorophenyl) 2-fluorobenzoate
CID 23011823
(1-oxo-2,3-dihydroinden-4-yl) 5-bromo-2-fluorobenzoate
CID 33151772
(4-bromo-2-formylphenyl) 2-fluorobenzoate
CID 1331601
(4-bromo-2-fluorophenyl) 2-bromo-4-fluorobenzoate
CID 16563059
(2-fluorophenyl) 2-methoxybenzoate
CID 91714946
[4-bromo-2-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate
CID 1330053
(1-oxo-1-phenylpropan-2-yl) 5-bromo-2-fluorobenzoate
CID 55338939
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
5-bromo-2-fluoro-N'-[2-(2-fluorophenoxy)propanoyl]benzohydrazide
CID 43005319
1-O-(4-bromo-2-methoxyphenyl) 5-O-(2-fluorophenyl) pentanedioate
CID 91692740
(5-bromo-2-fluorophenyl)-(2,5-difluorophenyl)methanone
CID 43337432

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl) 5-bromo-2-fluorobenzoate?
The IUPAC name of (2-fluorophenyl) 5-bromo-2-fluorobenzoate (CID 78777005) is (2-fluorophenyl) 5-bromo-2-fluorobenzoate.
What is the SMILES notation for (2-fluorophenyl) 5-bromo-2-fluorobenzoate?
The canonical SMILES for (2-fluorophenyl) 5-bromo-2-fluorobenzoate is O=C(Oc1ccccc1F)c1cc(Br)ccc1F.
What is the InChIKey of (2-fluorophenyl) 5-bromo-2-fluorobenzoate?
The InChIKey is NXJMAEZGBGNDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF2O2/c14-8-5-6-10(15)9(7-8)13(17)18-12-4-2-1-3-11(12)16/h1-7H.
What are the key properties of (2-fluorophenyl) 5-bromo-2-fluorobenzoate?
(2-fluorophenyl) 5-bromo-2-fluorobenzoate has a molecular weight of 313.10 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) 5-bromo-2-fluorobenzoate is sourced from PubChem (CID 78777005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).