2-(4-azidobut-1-enyl)-4-fluoro-1-methoxybenzene

C11H12FN3O — CID 170485145

IUPAC2-(4-azidobut-1-enyl)-4-fluoro-1-methoxybenzene
SMILESCOc1ccc(F)cc1C=CCCN=[N+]=[N-]
InChIInChI=1S/C11H12FN3O/c1-16-11-6-5-10(12)8-9(11)4-2-3-7-14-15-13/h2,4-6,8H,3,7H2,1H3
InChIKeyGDFDYCHFFRHMMM-UHFFFAOYSA-N
MW221.23 g/mol
LogP3.55
Rot. Bonds5

About 2-(4-azidobut-1-enyl)-4-fluoro-1-methoxybenzene

2-(4-azidobut-1-enyl)-4-fluoro-1-methoxybenzene (PubChem CID 170485145) has the molecular formula C11H12FN3O and a molecular weight of 221.23 g/mol. Its IUPAC name is 2-(4-azidobut-1-enyl)-4-fluoro-1-methoxybenzene.

Molecular Properties

Compound Name2-(4-azidobut-1-enyl)-4-fluoro-1-methoxybenzene
PubChem CID170485145
Molecular FormulaC11H12FN3O
Molecular Weight221.23 g/mol
Exact Mass221.10
IUPAC Name2-(4-azidobut-1-enyl)-4-fluoro-1-methoxybenzene
SMILESCOc1ccc(F)cc1C=CCCN=[N+]=[N-]
InChIInChI=1S/C11H12FN3O/c1-16-11-6-5-10(12)8-9(11)4-2-3-7-14-15-13/h2,4-6,8H,3,7H2,1H3
InChIKeyGDFDYCHFFRHMMM-UHFFFAOYSA-N
XLogP3.55
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

2-[2-(4-azidobut-1-enyl)-5-fluorophenyl]acetic acid
CID 170485784
1-(4-azidobut-1-enyl)-4-chloro-2-methoxybenzene
CID 170485144
2-[5-(4-azidobut-1-enyl)-2-methoxyphenyl]acetic acid
CID 170486122
2-(4-azidobut-1-enyl)-5-methoxyphenol
CID 170485115
1-(4-azidobut-1-enyl)-2-methoxynaphthalene
CID 170486044
2-(4-azidobut-1-enyl)-5-methoxybenzoic acid
CID 170485850
3-(4-azidobut-1-enyl)-4-hydroxy-5-methoxybenzaldehyde
CID 170485844
2-(4-azidobut-1-enyl)-3-hydroxy-4-methoxybenzaldehyde
CID 170485837
3-(5-fluoro-2-methoxyphenyl)prop-2-enal
CID 131847071
methyl 5-(4-azidobut-1-enyl)-2-fluorobenzoate
CID 170485787
2-(4-azidobut-1-enyl)-5-methylbenzaldehyde
CID 170485179
3-(4-azidobut-1-enyl)-2-fluorophenol
CID 170484869

Frequently Asked Questions

What is the IUPAC name of 2-(4-azidobut-1-enyl)-4-fluoro-1-methoxybenzene?
The IUPAC name of 2-(4-azidobut-1-enyl)-4-fluoro-1-methoxybenzene (CID 170485145) is 2-(4-azidobut-1-enyl)-4-fluoro-1-methoxybenzene.
What is the SMILES notation for 2-(4-azidobut-1-enyl)-4-fluoro-1-methoxybenzene?
The canonical SMILES for 2-(4-azidobut-1-enyl)-4-fluoro-1-methoxybenzene is COc1ccc(F)cc1C=CCCN=[N+]=[N-].
What is the InChIKey of 2-(4-azidobut-1-enyl)-4-fluoro-1-methoxybenzene?
The InChIKey is GDFDYCHFFRHMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O/c1-16-11-6-5-10(12)8-9(11)4-2-3-7-14-15-13/h2,4-6,8H,3,7H2,1H3.
What are the key properties of 2-(4-azidobut-1-enyl)-4-fluoro-1-methoxybenzene?
2-(4-azidobut-1-enyl)-4-fluoro-1-methoxybenzene has a molecular weight of 221.23 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-azidobut-1-enyl)-4-fluoro-1-methoxybenzene is sourced from PubChem (CID 170485145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).