ethyl 2-[2-amino-4-bromo-3-(difluoromethoxy)phenyl]acetate

C11H12BrF2NO3 — CID 171019944

IUPACethyl 2-[2-amino-4-bromo-3-(difluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(Br)c(OC(F)F)c1N
InChIInChI=1S/C11H12BrF2NO3/c1-2-17-8(16)5-6-3-4-7(12)10(9(6)15)18-11(13)14/h3-4,11H,2,5,15H2,1H3
InChIKeyGPEUDAYJSNEANO-UHFFFAOYSA-N
MW324.12 g/mol
LogP2.74
Rot. Bonds5

About ethyl 2-[2-amino-4-bromo-3-(difluoromethoxy)phenyl]acetate

ethyl 2-[2-amino-4-bromo-3-(difluoromethoxy)phenyl]acetate (PubChem CID 171019944) has the molecular formula C11H12BrF2NO3 and a molecular weight of 324.12 g/mol. Its IUPAC name is ethyl 2-[2-amino-4-bromo-3-(difluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-amino-4-bromo-3-(difluoromethoxy)phenyl]acetate
PubChem CID171019944
Molecular FormulaC11H12BrF2NO3
Molecular Weight324.12 g/mol
Exact Mass323.00
IUPAC Nameethyl 2-[2-amino-4-bromo-3-(difluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(Br)c(OC(F)F)c1N
InChIInChI=1S/C11H12BrF2NO3/c1-2-17-8(16)5-6-3-4-7(12)10(9(6)15)18-11(13)14/h3-4,11H,2,5,15H2,1H3
InChIKeyGPEUDAYJSNEANO-UHFFFAOYSA-N
XLogP2.74
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.12
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-amino-3-(difluoromethoxy)-2-fluorophenyl]acetate
CID 171011130
ethyl 2-[5-amino-2-bromo-4-(difluoromethoxy)phenyl]acetate
CID 171019228
ethyl 2-[3-bromo-5-(bromomethyl)-4-(difluoromethoxy)phenyl]acetate
CID 171004231
ethyl 2-[3-(bromomethyl)-2-(difluoromethoxy)-5-methylphenyl]acetate
CID 171016563
ethyl 4-bromo-2-chloro-3-(difluoromethoxy)benzoate
CID 171006653
ethyl 2-(2,3-diamino-4-fluorophenyl)acetate
CID 171024930
ethyl 2-[2-amino-5-(difluoromethoxy)-3-methylphenyl]acetate
CID 171011845
ethyl 2-[6-amino-3-bromo-2-(trifluoromethoxy)phenyl]acetate
CID 134633676
ethyl 2-[4-cyano-2-(difluoromethoxy)-3-ethylphenyl]acetate
CID 134614513
ethyl 2-[2-cyano-3-(difluoromethoxy)-4-iodophenyl]acetate
CID 134653910
ethyl 2-[6-bromo-3-(difluoromethoxy)-2-methoxyphenoxy]acetate
CID 67465860
ethyl 2-(4-amino-2-bromophenyl)acetate
CID 170997064

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-amino-4-bromo-3-(difluoromethoxy)phenyl]acetate?
The IUPAC name of ethyl 2-[2-amino-4-bromo-3-(difluoromethoxy)phenyl]acetate (CID 171019944) is ethyl 2-[2-amino-4-bromo-3-(difluoromethoxy)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-amino-4-bromo-3-(difluoromethoxy)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-amino-4-bromo-3-(difluoromethoxy)phenyl]acetate is CCOC(=O)Cc1ccc(Br)c(OC(F)F)c1N.
What is the InChIKey of ethyl 2-[2-amino-4-bromo-3-(difluoromethoxy)phenyl]acetate?
The InChIKey is GPEUDAYJSNEANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF2NO3/c1-2-17-8(16)5-6-3-4-7(12)10(9(6)15)18-11(13)14/h3-4,11H,2,5,15H2,1H3.
What are the key properties of ethyl 2-[2-amino-4-bromo-3-(difluoromethoxy)phenyl]acetate?
ethyl 2-[2-amino-4-bromo-3-(difluoromethoxy)phenyl]acetate has a molecular weight of 324.12 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-amino-4-bromo-3-(difluoromethoxy)phenyl]acetate is sourced from PubChem (CID 171019944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).