ethyl 2,3-dibromo-4,6-difluorobenzoate

C9H6Br2F2O2 — CID 134631805

IUPACethyl 2,3-dibromo-4,6-difluorobenzoate
SMILESCCOC(=O)c1c(F)cc(F)c(Br)c1Br
InChIInChI=1S/C9H6Br2F2O2/c1-2-15-9(14)6-4(12)3-5(13)7(10)8(6)11/h3H,2H2,1H3
InChIKeyVAGTYXFTLVYZLS-UHFFFAOYSA-N
MW343.95 g/mol
LogP3.67
Rot. Bonds2

About ethyl 2,3-dibromo-4,6-difluorobenzoate

ethyl 2,3-dibromo-4,6-difluorobenzoate (PubChem CID 134631805) has the molecular formula C9H6Br2F2O2 and a molecular weight of 343.95 g/mol. Its IUPAC name is ethyl 2,3-dibromo-4,6-difluorobenzoate.

Molecular Properties

Compound Nameethyl 2,3-dibromo-4,6-difluorobenzoate
PubChem CID134631805
Molecular FormulaC9H6Br2F2O2
Molecular Weight343.95 g/mol
Exact Mass341.87
IUPAC Nameethyl 2,3-dibromo-4,6-difluorobenzoate
SMILESCCOC(=O)c1c(F)cc(F)c(Br)c1Br
InChIInChI=1S/C9H6Br2F2O2/c1-2-15-9(14)6-4(12)3-5(13)7(10)8(6)11/h3H,2H2,1H3
InChIKeyVAGTYXFTLVYZLS-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.95
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-bromo-6-fluoro-3-hydroxybenzoate
CID 130800843
ethyl 4-bromo-3-fluoro-5-hydroxybenzoate
CID 131124712
ethyl 2,4,6-trifluoro-3-nitrosobenzoate
CID 88859746
ethyl 2,3,5-trifluoro-6-hydroxybenzoate
CID 131479608
ethyl 5-bromo-2,4-difluorobenzoate
CID 79018456
ethyl 4-fluoro-2,6-diiodobenzoate
CID 131074372
ethyl 4-chloro-2,3,6-trifluorobenzoate
CID 134643432
ethyl 2,6-difluorobenzoate
CID 519631
ethyl 3-bromo-5-fluoropyridine-4-carboxylate
CID 46311470
ethyl 3-chloro-2,5,6-trifluorobenzoate
CID 134644179
ethyl 2,5-dibromo-4-fluorobenzoate
CID 79016537
ethyl 2,3,6-trifluoro-4-(trifluoromethyl)benzoate
CID 170871947

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dibromo-4,6-difluorobenzoate?
The IUPAC name of ethyl 2,3-dibromo-4,6-difluorobenzoate (CID 134631805) is ethyl 2,3-dibromo-4,6-difluorobenzoate.
What is the SMILES notation for ethyl 2,3-dibromo-4,6-difluorobenzoate?
The canonical SMILES for ethyl 2,3-dibromo-4,6-difluorobenzoate is CCOC(=O)c1c(F)cc(F)c(Br)c1Br.
What is the InChIKey of ethyl 2,3-dibromo-4,6-difluorobenzoate?
The InChIKey is VAGTYXFTLVYZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2F2O2/c1-2-15-9(14)6-4(12)3-5(13)7(10)8(6)11/h3H,2H2,1H3.
What are the key properties of ethyl 2,3-dibromo-4,6-difluorobenzoate?
ethyl 2,3-dibromo-4,6-difluorobenzoate has a molecular weight of 343.95 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dibromo-4,6-difluorobenzoate is sourced from PubChem (CID 134631805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).