(4-cyanophenyl) 2-bromo-4-fluorobenzoate

C14H7BrFNO2 — CID 27666872

IUPAC(4-cyanophenyl) 2-bromo-4-fluorobenzoate
SMILESN#Cc1ccc(OC(=O)c2ccc(F)cc2Br)cc1
InChIInChI=1S/C14H7BrFNO2/c15-13-7-10(16)3-6-12(13)14(18)19-11-4-1-9(8-17)2-5-11/h1-7H
InChIKeyXPLTWYZLAPNVDY-UHFFFAOYSA-N
MW320.12 g/mol
LogP3.68
Rot. Bonds2

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

(4-cyanophenyl) 2-bromo-4-fluorobenzoate (PubChem CID 27666872) has the molecular formula C14H7BrFNO2 and a molecular weight of 320.12 g/mol. Its IUPAC name is (4-cyanophenyl) 2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 2-bromo-4-fluorobenzoate
PubChem CID27666872
Molecular FormulaC14H7BrFNO2
Molecular Weight320.12 g/mol
Exact Mass318.96
IUPAC Name(4-cyanophenyl) 2-bromo-4-fluorobenzoate
SMILESN#Cc1ccc(OC(=O)c2ccc(F)cc2Br)cc1
InChIInChI=1S/C14H7BrFNO2/c15-13-7-10(16)3-6-12(13)14(18)19-11-4-1-9(8-17)2-5-11/h1-7H
InChIKeyXPLTWYZLAPNVDY-UHFFFAOYSA-N
XLogP3.68
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.12
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-2-ethoxyphenyl) 2-bromo-4-fluorobenzoate
CID 55387822
(4-cyanophenyl) 2-bromo-5-methoxybenzoate
CID 2640957
cyanomethyl 2-bromo-4-fluorobenzoate
CID 146417221
[4-(4-cyanophenyl)phenyl] 3,5-difluorobenzoate
CID 3949766
(4-cyanophenyl) 4-bromobenzoate
CID 7741401
(4-bromophenyl) 4-cyanobenzoate
CID 2667092
(4-cyanophenyl) 2,6-difluorobenzoate
CID 532326
2-(4-cyanophenoxy)ethyl 2-(2-bromo-4-fluorophenoxy)acetate
CID 30062305
(4-bromo-2-fluorophenyl) 2-bromo-4-fluorobenzoate
CID 16563059
2-bromo-N-(4-cyano-2-methoxyphenyl)-4-fluorobenzamide
CID 104848994
(4-cyanophenyl) 2-(trifluoromethyl)benzoate
CID 532427
[4-(4-cyanophenyl)phenyl] 2-[(4-fluorophenyl)methoxy]benzoate
CID 4012182

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 2-bromo-4-fluorobenzoate?
The IUPAC name of (4-cyanophenyl) 2-bromo-4-fluorobenzoate (CID 27666872) is (4-cyanophenyl) 2-bromo-4-fluorobenzoate.
What is the SMILES notation for (4-cyanophenyl) 2-bromo-4-fluorobenzoate?
The canonical SMILES for (4-cyanophenyl) 2-bromo-4-fluorobenzoate is N#Cc1ccc(OC(=O)c2ccc(F)cc2Br)cc1.
What is the InChIKey of (4-cyanophenyl) 2-bromo-4-fluorobenzoate?
The InChIKey is XPLTWYZLAPNVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrFNO2/c15-13-7-10(16)3-6-12(13)14(18)19-11-4-1-9(8-17)2-5-11/h1-7H.
What are the key properties of (4-cyanophenyl) 2-bromo-4-fluorobenzoate?
(4-cyanophenyl) 2-bromo-4-fluorobenzoate has a molecular weight of 320.12 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 2-bromo-4-fluorobenzoate is sourced from PubChem (CID 27666872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).