(2-bromo-4-methylphenyl) 2-fluorobenzoate

C14H10BrFO2 — CID 23011824

IUPAC(2-bromo-4-methylphenyl) 2-fluorobenzoate
SMILESCc1ccc(OC(=O)c2ccccc2F)c(Br)c1
InChIInChI=1S/C14H10BrFO2/c1-9-6-7-13(11(15)8-9)18-14(17)10-4-2-3-5-12(10)16/h2-8H,1H3
InChIKeyWFTWCETXHUDDRG-UHFFFAOYSA-N
MW309.13 g/mol
LogP4.12
Rot. Bonds2

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

(2-bromo-4-methylphenyl) 2-fluorobenzoate (PubChem CID 23011824) has the molecular formula C14H10BrFO2 and a molecular weight of 309.13 g/mol. Its IUPAC name is (2-bromo-4-methylphenyl) 2-fluorobenzoate.

Molecular Properties

Compound Name(2-bromo-4-methylphenyl) 2-fluorobenzoate
PubChem CID23011824
Molecular FormulaC14H10BrFO2
Molecular Weight309.13 g/mol
Exact Mass307.98
IUPAC Name(2-bromo-4-methylphenyl) 2-fluorobenzoate
SMILESCc1ccc(OC(=O)c2ccccc2F)c(Br)c1
InChIInChI=1S/C14H10BrFO2/c1-9-6-7-13(11(15)8-9)18-14(17)10-4-2-3-5-12(10)16/h2-8H,1H3
InChIKeyWFTWCETXHUDDRG-UHFFFAOYSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.13
LogP ≤ 54.12
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-chlorophenyl) 2-fluorobenzoate
CID 23011823
[4-[2-[4-(2-fluorobenzoyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-fluorobenzoate
CID 3090735
(3,5-dimethylphenyl) 2-fluorobenzoate
CID 532442
[2-bromo-4-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate
CID 1021107
(4-bromo-2-formylphenyl) 2-fluorobenzoate
CID 1331601
ethyl 2-(2-fluorobenzoyl)oxybenzoate
CID 23011835
(2-bromo-4-methylphenyl) 4-ethylbenzoate
CID 19225901
(2-bromo-4-phenylphenyl) 2-methylbenzoate
CID 4960503
(2-bromo-4-methylphenyl) 3,5-dimethoxybenzoate
CID 7917990
(2-fluorophenyl) 2-methoxybenzoate
CID 91714946
(2-bromo-4-methylphenyl) N,N-dimethylcarbamate
CID 125485280

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-methylphenyl) 2-fluorobenzoate?
The IUPAC name of (2-bromo-4-methylphenyl) 2-fluorobenzoate (CID 23011824) is (2-bromo-4-methylphenyl) 2-fluorobenzoate.
What is the SMILES notation for (2-bromo-4-methylphenyl) 2-fluorobenzoate?
The canonical SMILES for (2-bromo-4-methylphenyl) 2-fluorobenzoate is Cc1ccc(OC(=O)c2ccccc2F)c(Br)c1.
What is the InChIKey of (2-bromo-4-methylphenyl) 2-fluorobenzoate?
The InChIKey is WFTWCETXHUDDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFO2/c1-9-6-7-13(11(15)8-9)18-14(17)10-4-2-3-5-12(10)16/h2-8H,1H3.
What are the key properties of (2-bromo-4-methylphenyl) 2-fluorobenzoate?
(2-bromo-4-methylphenyl) 2-fluorobenzoate has a molecular weight of 309.13 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-methylphenyl) 2-fluorobenzoate is sourced from PubChem (CID 23011824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).