ethyl 2-[3-(bromomethyl)-2-cyano-4-fluorophenyl]acetate

C12H11BrFNO2 — CID 134652808

IUPACethyl 2-[3-(bromomethyl)-2-cyano-4-fluorophenyl]acetate
SMILESCCOC(=O)Cc1ccc(F)c(CBr)c1C#N
InChIInChI=1S/C12H11BrFNO2/c1-2-17-12(16)5-8-3-4-11(14)9(6-13)10(8)7-15/h3-4H,2,5-6H2,1H3
InChIKeyPCORBAGHUXHFGA-UHFFFAOYSA-N
MW300.13 g/mol
LogP2.70
Rot. Bonds4

About ethyl 2-[3-(bromomethyl)-2-cyano-4-fluorophenyl]acetate

ethyl 2-[3-(bromomethyl)-2-cyano-4-fluorophenyl]acetate (PubChem CID 134652808) has the molecular formula C12H11BrFNO2 and a molecular weight of 300.13 g/mol. Its IUPAC name is ethyl 2-[3-(bromomethyl)-2-cyano-4-fluorophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(bromomethyl)-2-cyano-4-fluorophenyl]acetate
PubChem CID134652808
Molecular FormulaC12H11BrFNO2
Molecular Weight300.13 g/mol
Exact Mass299.00
IUPAC Nameethyl 2-[3-(bromomethyl)-2-cyano-4-fluorophenyl]acetate
SMILESCCOC(=O)Cc1ccc(F)c(CBr)c1C#N
InChIInChI=1S/C12H11BrFNO2/c1-2-17-12(16)5-8-3-4-11(14)9(6-13)10(8)7-15/h3-4H,2,5-6H2,1H3
InChIKeyPCORBAGHUXHFGA-UHFFFAOYSA-N
XLogP2.70
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.13
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-cyano-3-(difluoromethyl)-4-fluorophenyl]acetate
CID 134654457
ethyl 2-(2-cyano-6-fluoro-3-hydroxyphenyl)acetate
CID 134653675
ethyl 2-[4-(bromomethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate
CID 134652609
ethyl 2-(2-cyano-3-fluoro-6-methylphenyl)acetate
CID 134615064
ethyl 2-(2-cyano-6-fluoro-3-formylphenyl)acetate
CID 134654383
ethyl 2-[3-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134652362
ethyl 2-(2-cyano-3-fluoro-4-methoxyphenyl)acetate
CID 134653984
ethyl 2-(bromomethyl)-3-cyano-4-fluorobenzoate
CID 131396832
ethyl 2-(bromomethyl)-6-cyano-3-fluorobenzoate
CID 131603060
ethyl 2-(2-bromo-3-cyano-6-fluorophenyl)acetate
CID 134652489
ethyl 2-(3-cyano-4-fluoro-2-nitrophenyl)acetate
CID 134653632
ethyl 2-(3-cyano-2-fluoro-4-hydroxyphenyl)acetate
CID 134654362

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(bromomethyl)-2-cyano-4-fluorophenyl]acetate?
The IUPAC name of ethyl 2-[3-(bromomethyl)-2-cyano-4-fluorophenyl]acetate (CID 134652808) is ethyl 2-[3-(bromomethyl)-2-cyano-4-fluorophenyl]acetate.
What is the SMILES notation for ethyl 2-[3-(bromomethyl)-2-cyano-4-fluorophenyl]acetate?
The canonical SMILES for ethyl 2-[3-(bromomethyl)-2-cyano-4-fluorophenyl]acetate is CCOC(=O)Cc1ccc(F)c(CBr)c1C#N.
What is the InChIKey of ethyl 2-[3-(bromomethyl)-2-cyano-4-fluorophenyl]acetate?
The InChIKey is PCORBAGHUXHFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO2/c1-2-17-12(16)5-8-3-4-11(14)9(6-13)10(8)7-15/h3-4H,2,5-6H2,1H3.
What are the key properties of ethyl 2-[3-(bromomethyl)-2-cyano-4-fluorophenyl]acetate?
ethyl 2-[3-(bromomethyl)-2-cyano-4-fluorophenyl]acetate has a molecular weight of 300.13 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(bromomethyl)-2-cyano-4-fluorophenyl]acetate is sourced from PubChem (CID 134652808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).