(4-bromo-2-chlorophenyl) 2-fluorobenzoate

C13H7BrClFO2 — CID 23011823

IUPAC(4-bromo-2-chlorophenyl) 2-fluorobenzoate
SMILESO=C(Oc1ccc(Br)cc1Cl)c1ccccc1F
InChIInChI=1S/C13H7BrClFO2/c14-8-5-6-12(10(15)7-8)18-13(17)9-3-1-2-4-11(9)16/h1-7H
InChIKeyIONFFGVLYIECEB-UHFFFAOYSA-N
MW329.55 g/mol
LogP4.46
Rot. Bonds2

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

(4-bromo-2-chlorophenyl) 2-fluorobenzoate (PubChem CID 23011823) has the molecular formula C13H7BrClFO2 and a molecular weight of 329.55 g/mol. Its IUPAC name is (4-bromo-2-chlorophenyl) 2-fluorobenzoate.

Molecular Properties

Compound Name(4-bromo-2-chlorophenyl) 2-fluorobenzoate
PubChem CID23011823
Molecular FormulaC13H7BrClFO2
Molecular Weight329.55 g/mol
Exact Mass327.93
IUPAC Name(4-bromo-2-chlorophenyl) 2-fluorobenzoate
SMILESO=C(Oc1ccc(Br)cc1Cl)c1ccccc1F
InChIInChI=1S/C13H7BrClFO2/c14-8-5-6-12(10(15)7-8)18-13(17)9-3-1-2-4-11(9)16/h1-7H
InChIKeyIONFFGVLYIECEB-UHFFFAOYSA-N
XLogP4.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.55
LogP ≤ 54.46
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

(2,4-dibromophenyl) 2-fluorobenzoate
CID 23011822
(4-bromo-2-formylphenyl) 2-fluorobenzoate
CID 1331601
(2-fluorophenyl) 5-bromo-2-fluorobenzoate
CID 78777005
(4-bromo-2-chlorophenyl)-(2-fluorophenyl)methanone
CID 114965969
(4-bromo-2-chlorophenyl) 2-(2-phenoxyethoxy)benzoate
CID 23012046
(2,3-dichlorophenyl) 2-fluorobenzoate
CID 91711756
(2-bromo-4-methylphenyl) 2-fluorobenzoate
CID 23011824
[4-bromo-2-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate
CID 1330053
(2,4-dichlorophenyl) 2-hydroxybenzoate
CID 520433
(4-bromo-2-chlorophenyl) 4-methylbenzoate
CID 833480
(4-bromo-2-chlorophenyl) 3-iodobenzoate
CID 4994901
(4-bromo-2-propan-2-ylphenyl) 2-bromobenzoate
CID 17188126

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chlorophenyl) 2-fluorobenzoate?
The IUPAC name of (4-bromo-2-chlorophenyl) 2-fluorobenzoate (CID 23011823) is (4-bromo-2-chlorophenyl) 2-fluorobenzoate.
What is the SMILES notation for (4-bromo-2-chlorophenyl) 2-fluorobenzoate?
The canonical SMILES for (4-bromo-2-chlorophenyl) 2-fluorobenzoate is O=C(Oc1ccc(Br)cc1Cl)c1ccccc1F.
What is the InChIKey of (4-bromo-2-chlorophenyl) 2-fluorobenzoate?
The InChIKey is IONFFGVLYIECEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClFO2/c14-8-5-6-12(10(15)7-8)18-13(17)9-3-1-2-4-11(9)16/h1-7H.
What are the key properties of (4-bromo-2-chlorophenyl) 2-fluorobenzoate?
(4-bromo-2-chlorophenyl) 2-fluorobenzoate has a molecular weight of 329.55 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chlorophenyl) 2-fluorobenzoate is sourced from PubChem (CID 23011823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).