methyl 2-[[3-(azidomethyl)-4-fluorophenyl]methyl]benzoate

C16H14FN3O2 — CID 57006779

IUPACmethyl 2-[[3-(azidomethyl)-4-fluorophenyl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cc1ccc(F)c(CN=[N+]=[N-])c1
InChIInChI=1S/C16H14FN3O2/c1-22-16(21)14-5-3-2-4-12(14)8-11-6-7-15(17)13(9-11)10-19-20-18/h2-7,9H,8,10H2,1H3
InChIKeyZNKXSCNGOCMXMS-UHFFFAOYSA-N
MW299.31 g/mol
LogP4.01
Rot. Bonds5

About methyl 2-[[3-(azidomethyl)-4-fluorophenyl]methyl]benzoate

methyl 2-[[3-(azidomethyl)-4-fluorophenyl]methyl]benzoate (PubChem CID 57006779) has the molecular formula C16H14FN3O2 and a molecular weight of 299.31 g/mol. Its IUPAC name is methyl 2-[[3-(azidomethyl)-4-fluorophenyl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(azidomethyl)-4-fluorophenyl]methyl]benzoate
PubChem CID57006779
Molecular FormulaC16H14FN3O2
Molecular Weight299.31 g/mol
Exact Mass299.11
IUPAC Namemethyl 2-[[3-(azidomethyl)-4-fluorophenyl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cc1ccc(F)c(CN=[N+]=[N-])c1
InChIInChI=1S/C16H14FN3O2/c1-22-16(21)14-5-3-2-4-12(14)8-11-6-7-15(17)13(9-11)10-19-20-18/h2-7,9H,8,10H2,1H3
InChIKeyZNKXSCNGOCMXMS-UHFFFAOYSA-N
XLogP4.01
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 54.01
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

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[[2-bromo-4-[(2-methoxycarbonylphenyl)methyl]phenyl]-difluoromethyl]phosphonic acid
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methyl 2-(2-azidoethoxymethyl)benzoate
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methyl 2-[(2-fluoro-5-methylanilino)methyl]benzoate
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methyl 4-azido-5-benzylsulfanyl-3-fluoro-2-[(2-fluorophenyl)methyl]benzoate
CID 147374120
3-(azidomethyl)-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzamide
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methyl 2-[2-(azidomethyl)pyrrol-1-yl]benzoate
CID 10264374
methyl 2-[(4-fluoro-3-methylanilino)methyl]benzoate
CID 62810538
methyl 2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzoate
CID 61299463
2-(azidomethyl)benzoyl chloride
CID 11171565

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(azidomethyl)-4-fluorophenyl]methyl]benzoate?
The IUPAC name of methyl 2-[[3-(azidomethyl)-4-fluorophenyl]methyl]benzoate (CID 57006779) is methyl 2-[[3-(azidomethyl)-4-fluorophenyl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[3-(azidomethyl)-4-fluorophenyl]methyl]benzoate?
The canonical SMILES for methyl 2-[[3-(azidomethyl)-4-fluorophenyl]methyl]benzoate is COC(=O)c1ccccc1Cc1ccc(F)c(CN=[N+]=[N-])c1.
What is the InChIKey of methyl 2-[[3-(azidomethyl)-4-fluorophenyl]methyl]benzoate?
The InChIKey is ZNKXSCNGOCMXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2/c1-22-16(21)14-5-3-2-4-12(14)8-11-6-7-15(17)13(9-11)10-19-20-18/h2-7,9H,8,10H2,1H3.
What are the key properties of methyl 2-[[3-(azidomethyl)-4-fluorophenyl]methyl]benzoate?
methyl 2-[[3-(azidomethyl)-4-fluorophenyl]methyl]benzoate has a molecular weight of 299.31 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(azidomethyl)-4-fluorophenyl]methyl]benzoate is sourced from PubChem (CID 57006779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).