(2-cyanophenyl) 2-(2-bromo-4-fluorophenoxy)acetate

C15H9BrFNO3 — CID 29296923

IUPAC(2-cyanophenyl) 2-(2-bromo-4-fluorophenoxy)acetate
SMILESN#Cc1ccccc1OC(=O)COc1ccc(F)cc1Br
InChIInChI=1S/C15H9BrFNO3/c16-12-7-11(17)5-6-14(12)20-9-15(19)21-13-4-2-1-3-10(13)8-18/h1-7H,9H2
InChIKeyMRYDYQWJSNMMLX-UHFFFAOYSA-N
MW350.14 g/mol
LogP3.44
Rot. Bonds4

About (2-cyanophenyl) 2-(2-bromo-4-fluorophenoxy)acetate

(2-cyanophenyl) 2-(2-bromo-4-fluorophenoxy)acetate (PubChem CID 29296923) has the molecular formula C15H9BrFNO3 and a molecular weight of 350.14 g/mol. Its IUPAC name is (2-cyanophenyl) 2-(2-bromo-4-fluorophenoxy)acetate.

Molecular Properties

Compound Name(2-cyanophenyl) 2-(2-bromo-4-fluorophenoxy)acetate
PubChem CID29296923
Molecular FormulaC15H9BrFNO3
Molecular Weight350.14 g/mol
Exact Mass348.97
IUPAC Name(2-cyanophenyl) 2-(2-bromo-4-fluorophenoxy)acetate
SMILESN#Cc1ccccc1OC(=O)COc1ccc(F)cc1Br
InChIInChI=1S/C15H9BrFNO3/c16-12-7-11(17)5-6-14(12)20-9-15(19)21-13-4-2-1-3-10(13)8-18/h1-7H,9H2
InChIKeyMRYDYQWJSNMMLX-UHFFFAOYSA-N
XLogP3.44
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.14
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-cyanophenyl) 2-(2-chloro-4-fluorophenoxy)acetate
CID 18286354
(2-cyanophenyl) 2-(2-fluorophenoxy)acetate
CID 7934993
2-(4-cyanophenoxy)ethyl 2-(2-bromo-4-fluorophenoxy)acetate
CID 30062305
2-(2-bromo-4-fluorophenoxy)-N-cyanoacetamide
CID 79194674
2-[2-(2,5-difluorophenyl)-2-oxoethoxy]benzonitrile
CID 60643058
[2-(4-cyanoanilino)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 8525802
propyl 2-(2-bromo-4-fluorophenoxy)acetate
CID 78907900
(4-cyanophenyl) 2-(2-cyanophenoxy)acetate
CID 4810644
(2,4,6-trimethylphenyl) 2-(2-cyanophenoxy)acetate
CID 8915413
[(2S)-1-amino-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 8525758
3-bromo-4-[2-(2-chlorophenoxy)acetyl]oxybenzoic acid
CID 54854181
(4-bromo-2,5-dimethoxyphenyl)methyl 2-(2-cyanophenoxy)acetate
CID 9275038

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl) 2-(2-bromo-4-fluorophenoxy)acetate?
The IUPAC name of (2-cyanophenyl) 2-(2-bromo-4-fluorophenoxy)acetate (CID 29296923) is (2-cyanophenyl) 2-(2-bromo-4-fluorophenoxy)acetate.
What is the SMILES notation for (2-cyanophenyl) 2-(2-bromo-4-fluorophenoxy)acetate?
The canonical SMILES for (2-cyanophenyl) 2-(2-bromo-4-fluorophenoxy)acetate is N#Cc1ccccc1OC(=O)COc1ccc(F)cc1Br.
What is the InChIKey of (2-cyanophenyl) 2-(2-bromo-4-fluorophenoxy)acetate?
The InChIKey is MRYDYQWJSNMMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrFNO3/c16-12-7-11(17)5-6-14(12)20-9-15(19)21-13-4-2-1-3-10(13)8-18/h1-7H,9H2.
What are the key properties of (2-cyanophenyl) 2-(2-bromo-4-fluorophenoxy)acetate?
(2-cyanophenyl) 2-(2-bromo-4-fluorophenoxy)acetate has a molecular weight of 350.14 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl) 2-(2-bromo-4-fluorophenoxy)acetate is sourced from PubChem (CID 29296923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).