methyl 2-(azidomethyl)-3-fluorobenzoate

C9H8FN3O2 — CID 86614630

IUPACmethyl 2-(azidomethyl)-3-fluorobenzoate
SMILESCOC(=O)c1cccc(F)c1CN=[N+]=[N-]
InChIInChI=1S/C9H8FN3O2/c1-15-9(14)6-3-2-4-8(10)7(6)5-12-13-11/h2-4H,5H2,1H3
InChIKeySVYUAGUUSSMIOS-UHFFFAOYSA-N
MW209.18 g/mol
LogP2.42
Rot. Bonds3

About methyl 2-(azidomethyl)-3-fluorobenzoate

methyl 2-(azidomethyl)-3-fluorobenzoate (PubChem CID 86614630) has the molecular formula C9H8FN3O2 and a molecular weight of 209.18 g/mol. Its IUPAC name is methyl 2-(azidomethyl)-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-(azidomethyl)-3-fluorobenzoate
PubChem CID86614630
Molecular FormulaC9H8FN3O2
Molecular Weight209.18 g/mol
Exact Mass209.06
IUPAC Namemethyl 2-(azidomethyl)-3-fluorobenzoate
SMILESCOC(=O)c1cccc(F)c1CN=[N+]=[N-]
InChIInChI=1S/C9H8FN3O2/c1-15-9(14)6-3-2-4-8(10)7(6)5-12-13-11/h2-4H,5H2,1H3
InChIKeySVYUAGUUSSMIOS-UHFFFAOYSA-N
XLogP2.42
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.18
LogP ≤ 52.42
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

Phthalamic acid, N,N-dimethyl-, methyl ester
CID 213517
Methyl 4-(isocyanomethyl)benzoate
CID 2769493
Methyl 4-fluoro-2-methylbenzoate
CID 2782181
2-(Azidomethyl)benzoic acid
CID 11378820
Methyl 5-fluoro-2-methylbenzoate
CID 23555748
Methyl 4-(aminomethyl)-3-methylbenzoate hydrochloride
CID 66868495
Methyl 5-(aminomethyl)-2-fluorobenzoate hydrochloride
CID 67550561
Methyl 4-(aminomethyl)-3-fluorobenzoate hydrochloride
CID 68295740
Tert-butyl 2-(aminomethyl)benzoate hydrochloride
CID 69211493
Methyl 3-(aminomethyl)-4-fluorobenzoate hydrochloride
CID 75422100
Methyl 2-(aminomethyl)benzoate
CID 2760944
Methyl 5-fluoro-2-prop-2-enylbenzoate
CID 57801746

Frequently Asked Questions

What is the IUPAC name of methyl 2-(azidomethyl)-3-fluorobenzoate?
The IUPAC name of methyl 2-(azidomethyl)-3-fluorobenzoate (CID 86614630) is methyl 2-(azidomethyl)-3-fluorobenzoate.
What is the SMILES notation for methyl 2-(azidomethyl)-3-fluorobenzoate?
The canonical SMILES for methyl 2-(azidomethyl)-3-fluorobenzoate is COC(=O)c1cccc(F)c1CN=[N+]=[N-].
What is the InChIKey of methyl 2-(azidomethyl)-3-fluorobenzoate?
The InChIKey is SVYUAGUUSSMIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN3O2/c1-15-9(14)6-3-2-4-8(10)7(6)5-12-13-11/h2-4H,5H2,1H3.
What are the key properties of methyl 2-(azidomethyl)-3-fluorobenzoate?
methyl 2-(azidomethyl)-3-fluorobenzoate has a molecular weight of 209.18 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(azidomethyl)-3-fluorobenzoate is sourced from PubChem (CID 86614630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).