methyl 3-(azidomethyl)-2,6-difluorobenzoate

C9H7F2N3O2 — CID 155573746

IUPACmethyl 3-(azidomethyl)-2,6-difluorobenzoate
SMILESCOC(=O)c1c(F)ccc(CN=[N+]=[N-])c1F
InChIInChI=1S/C9H7F2N3O2/c1-16-9(15)7-6(10)3-2-5(8(7)11)4-13-14-12/h2-3H,4H2,1H3
InChIKeyBDFXSJLYNSYSGM-UHFFFAOYSA-N
MW227.17 g/mol
LogP2.56
Rot. Bonds3

About methyl 3-(azidomethyl)-2,6-difluorobenzoate

methyl 3-(azidomethyl)-2,6-difluorobenzoate (PubChem CID 155573746) has the molecular formula C9H7F2N3O2 and a molecular weight of 227.17 g/mol. Its IUPAC name is methyl 3-(azidomethyl)-2,6-difluorobenzoate.

Molecular Properties

Compound Namemethyl 3-(azidomethyl)-2,6-difluorobenzoate
PubChem CID155573746
Molecular FormulaC9H7F2N3O2
Molecular Weight227.17 g/mol
Exact Mass227.05
IUPAC Namemethyl 3-(azidomethyl)-2,6-difluorobenzoate
SMILESCOC(=O)c1c(F)ccc(CN=[N+]=[N-])c1F
InChIInChI=1S/C9H7F2N3O2/c1-16-9(15)7-6(10)3-2-5(8(7)11)4-13-14-12/h2-3H,4H2,1H3
InChIKeyBDFXSJLYNSYSGM-UHFFFAOYSA-N
XLogP2.56
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 ≤ 52.56
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

methyl 2,6-difluoro-3-methylbenzoate
CID 55255639
methyl 2-[[3-(azidomethyl)-4-fluorophenyl]methyl]benzoate
CID 57006779
methyl 4-(azidomethyl)naphthalene-1-carboxylate
CID 20763045
methyl 2-bromo-6-fluoro-3-(hydroxymethyl)benzoate
CID 170987173
1-(azidomethyl)-2,3-difluorobenzene
CID 21282623
2-(azidomethyl)-5-fluoro-N-methylbenzamide
CID 91620336
3-(azidomethyl)-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzamide
CID 146371129
methyl 3-[(1-amino-2-chloroethylidene)amino]-2,6-difluorobenzoate
CID 169365406
methyl 4-azido-5-bromo-2-[(4-chloro-2-methylphenyl)methyl]-3-fluoro-6-methylbenzoate
CID 59636535
N-(4-azidobutyl)-2,6-difluoro-3-methylbenzamide
CID 106386362
methyl 6-(difluoromethyl)-2,3-difluorobenzoate
CID 134648361
ethyl 3-(bromomethyl)-2,6-difluorobenzoate
CID 171016702

Frequently Asked Questions

What is the IUPAC name of methyl 3-(azidomethyl)-2,6-difluorobenzoate?
The IUPAC name of methyl 3-(azidomethyl)-2,6-difluorobenzoate (CID 155573746) is methyl 3-(azidomethyl)-2,6-difluorobenzoate.
What is the SMILES notation for methyl 3-(azidomethyl)-2,6-difluorobenzoate?
The canonical SMILES for methyl 3-(azidomethyl)-2,6-difluorobenzoate is COC(=O)c1c(F)ccc(CN=[N+]=[N-])c1F.
What is the InChIKey of methyl 3-(azidomethyl)-2,6-difluorobenzoate?
The InChIKey is BDFXSJLYNSYSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N3O2/c1-16-9(15)7-6(10)3-2-5(8(7)11)4-13-14-12/h2-3H,4H2,1H3.
What are the key properties of methyl 3-(azidomethyl)-2,6-difluorobenzoate?
methyl 3-(azidomethyl)-2,6-difluorobenzoate has a molecular weight of 227.17 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(azidomethyl)-2,6-difluorobenzoate is sourced from PubChem (CID 155573746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).