ethyl 5-amino-4-bromo-2-(difluoromethoxy)benzoate

C10H10BrF2NO3 — CID 171019526

IUPACethyl 5-amino-4-bromo-2-(difluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(N)c(Br)cc1OC(F)F
InChIInChI=1S/C10H10BrF2NO3/c1-2-16-9(15)5-3-7(14)6(11)4-8(5)17-10(12)13/h3-4,10H,2,14H2,1H3
InChIKeyYMDQQEPYNJMIDX-UHFFFAOYSA-N
MW310.09 g/mol
LogP2.81
Rot. Bonds4

About ethyl 5-amino-4-bromo-2-(difluoromethoxy)benzoate

ethyl 5-amino-4-bromo-2-(difluoromethoxy)benzoate (PubChem CID 171019526) has the molecular formula C10H10BrF2NO3 and a molecular weight of 310.09 g/mol. Its IUPAC name is ethyl 5-amino-4-bromo-2-(difluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 5-amino-4-bromo-2-(difluoromethoxy)benzoate
PubChem CID171019526
Molecular FormulaC10H10BrF2NO3
Molecular Weight310.09 g/mol
Exact Mass308.98
IUPAC Nameethyl 5-amino-4-bromo-2-(difluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(N)c(Br)cc1OC(F)F
InChIInChI=1S/C10H10BrF2NO3/c1-2-16-9(15)5-3-7(14)6(11)4-8(5)17-10(12)13/h3-4,10H,2,14H2,1H3
InChIKeyYMDQQEPYNJMIDX-UHFFFAOYSA-N
XLogP2.81
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.09
LogP ≤ 52.81
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-bromo-4-(bromomethyl)-5-(difluoromethoxy)benzoate
CID 171004576
ethyl 2-amino-5-(difluoromethoxy)-4-methylbenzoate
CID 171011069
ethyl 4,5-dichloro-2-(difluoromethoxy)benzoate
CID 121228210
ethyl 4-chloro-2-(difluoromethoxy)-5-fluorobenzoate
CID 171005077
ethyl 2-(difluoromethoxy)-4-hydrazinylbenzoate
CID 134642092
ethyl 4-(chloromethyl)-2-(difluoromethoxy)-5-methylbenzoate
CID 171020023
ethyl 2-[5-amino-2-bromo-4-(difluoromethoxy)phenyl]acetate
CID 171019228
ethyl 3,5-dibromo-2-(difluoromethoxy)benzoate
CID 134632750
ethyl 2-amino-5-(difluoromethoxy)-4-nitrobenzoate
CID 171011782
ethyl 5-cyano-2-(difluoromethoxy)-4-fluorobenzoate
CID 134651468
ethyl 4-amino-5-bromo-2-chlorobenzoate
CID 171016700
ethyl 2,5-dichloro-4-(difluoromethoxy)benzoate
CID 121228202

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-bromo-2-(difluoromethoxy)benzoate?
The IUPAC name of ethyl 5-amino-4-bromo-2-(difluoromethoxy)benzoate (CID 171019526) is ethyl 5-amino-4-bromo-2-(difluoromethoxy)benzoate.
What is the SMILES notation for ethyl 5-amino-4-bromo-2-(difluoromethoxy)benzoate?
The canonical SMILES for ethyl 5-amino-4-bromo-2-(difluoromethoxy)benzoate is CCOC(=O)c1cc(N)c(Br)cc1OC(F)F.
What is the InChIKey of ethyl 5-amino-4-bromo-2-(difluoromethoxy)benzoate?
The InChIKey is YMDQQEPYNJMIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF2NO3/c1-2-16-9(15)5-3-7(14)6(11)4-8(5)17-10(12)13/h3-4,10H,2,14H2,1H3.
What are the key properties of ethyl 5-amino-4-bromo-2-(difluoromethoxy)benzoate?
ethyl 5-amino-4-bromo-2-(difluoromethoxy)benzoate has a molecular weight of 310.09 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-bromo-2-(difluoromethoxy)benzoate is sourced from PubChem (CID 171019526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).