ethyl 5-azido-2,4-difluorobenzoate

C9H7F2N3O2 — CID 102479903

IUPACethyl 5-azido-2,4-difluorobenzoate
SMILESCCOC(=O)c1cc(N=[N+]=[N-])c(F)cc1F
InChIInChI=1S/C9H7F2N3O2/c1-2-16-9(15)5-3-8(13-14-12)7(11)4-6(5)10/h3-4H,2H2,1H3
InChIKeyGOUMTTKVDMNXRW-UHFFFAOYSA-N
MW227.17 g/mol
LogP3.08
Rot. Bonds3

About ethyl 5-azido-2,4-difluorobenzoate

ethyl 5-azido-2,4-difluorobenzoate (PubChem CID 102479903) has the molecular formula C9H7F2N3O2 and a molecular weight of 227.17 g/mol. Its IUPAC name is ethyl 5-azido-2,4-difluorobenzoate.

Molecular Properties

Compound Nameethyl 5-azido-2,4-difluorobenzoate
PubChem CID102479903
Molecular FormulaC9H7F2N3O2
Molecular Weight227.17 g/mol
Exact Mass227.05
IUPAC Nameethyl 5-azido-2,4-difluorobenzoate
SMILESCCOC(=O)c1cc(N=[N+]=[N-])c(F)cc1F
InChIInChI=1S/C9H7F2N3O2/c1-2-16-9(15)5-3-8(13-14-12)7(11)4-6(5)10/h3-4H,2H2,1H3
InChIKeyGOUMTTKVDMNXRW-UHFFFAOYSA-N
XLogP3.08
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-bromo-2,4-difluorobenzoate
CID 79018456
4-ethoxycarbonyl-2,5-difluorobenzoic acid
CID 22961761
ethyl 4-azido-3-methylbenzoate
CID 122215980
ethyl 2-fluoro-4,5-dimethoxybenzoate
CID 163198249
diethyl 5-azidobenzene-1,3-dicarboxylate
CID 21327938
2-(4-ethoxycarbonyl-2,5-difluorophenyl)acetic acid
CID 10444484
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
ethyl 2-fluoro-5-methylbenzoate;2-fluoro-5-methylbenzoic acid
CID 158020470
ethyl 5-(3-bromopropanoyl)-2-fluorobenzoate
CID 134645095
ethyl 2,3-difluoro-5-methylbenzoate
CID 122129684
ethyl 4,5-difluoro-2-hydroxybenzoate
CID 18452909
2-ethoxyethyl 2-azidobenzoate
CID 13464506

Frequently Asked Questions

What is the IUPAC name of ethyl 5-azido-2,4-difluorobenzoate?
The IUPAC name of ethyl 5-azido-2,4-difluorobenzoate (CID 102479903) is ethyl 5-azido-2,4-difluorobenzoate.
What is the SMILES notation for ethyl 5-azido-2,4-difluorobenzoate?
The canonical SMILES for ethyl 5-azido-2,4-difluorobenzoate is CCOC(=O)c1cc(N=[N+]=[N-])c(F)cc1F.
What is the InChIKey of ethyl 5-azido-2,4-difluorobenzoate?
The InChIKey is GOUMTTKVDMNXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N3O2/c1-2-16-9(15)5-3-8(13-14-12)7(11)4-6(5)10/h3-4H,2H2,1H3.
What are the key properties of ethyl 5-azido-2,4-difluorobenzoate?
ethyl 5-azido-2,4-difluorobenzoate has a molecular weight of 227.17 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-azido-2,4-difluorobenzoate is sourced from PubChem (CID 102479903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).