1-azido-4-ethynyl-2-fluorobenzene

C8H4FN3 — CID 151487083

IUPAC1-azido-4-ethynyl-2-fluorobenzene
SMILESC#Cc1ccc(N=[N+]=[N-])c(F)c1
InChIInChI=1S/C8H4FN3/c1-2-6-3-4-8(11-12-10)7(9)5-6/h1,3-5H
InChIKeyPNRNBMMHHMRVPD-UHFFFAOYSA-N
MW161.14 g/mol
LogP2.75
Rot. Bonds1

About 1-azido-4-ethynyl-2-fluorobenzene

1-azido-4-ethynyl-2-fluorobenzene (PubChem CID 151487083) has the molecular formula C8H4FN3 and a molecular weight of 161.14 g/mol. Its IUPAC name is 1-azido-4-ethynyl-2-fluorobenzene.

Molecular Properties

Compound Name1-azido-4-ethynyl-2-fluorobenzene
PubChem CID151487083
Molecular FormulaC8H4FN3
Molecular Weight161.14 g/mol
Exact Mass161.04
IUPAC Name1-azido-4-ethynyl-2-fluorobenzene
SMILESC#Cc1ccc(N=[N+]=[N-])c(F)c1
InChIInChI=1S/C8H4FN3/c1-2-6-3-4-8(11-12-10)7(9)5-6/h1,3-5H
InChIKeyPNRNBMMHHMRVPD-UHFFFAOYSA-N
XLogP2.75
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.14
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 169354959
1-azido-2-fluoro-4-methylsulfonylbenzene
CID 130568437
4-ethynyl-2-fluoro-1-methylbenzene
CID 22112316
1-azido-4-bromo-2,5-difluorobenzene
CID 90298794
1-azido-2-fluoro-4-(trifluoromethyl)benzene;2-fluoro-4-(trifluoromethyl)aniline;methane
CID 163916671
4-azido-3-bromobenzonitrile
CID 82802210
4-ethynyl-2-fluoro-N-methylaniline
CID 55300171
2-[(4-ethynyl-2-fluorophenyl)hydrazinylidene]propanedinitrile
CID 169340845
2-azido-4-chloro-5-fluorophenol
CID 151595284
1-(difluoromethoxy)-4-ethynyl-2-fluorobenzene
CID 19690533
2-azido-4-fluorobenzonitrile
CID 151067663
1-azido-4-fluoro-2-iodo-3-methylbenzene
CID 169325747

Frequently Asked Questions

What is the IUPAC name of 1-azido-4-ethynyl-2-fluorobenzene?
The IUPAC name of 1-azido-4-ethynyl-2-fluorobenzene (CID 151487083) is 1-azido-4-ethynyl-2-fluorobenzene.
What is the SMILES notation for 1-azido-4-ethynyl-2-fluorobenzene?
The canonical SMILES for 1-azido-4-ethynyl-2-fluorobenzene is C#Cc1ccc(N=[N+]=[N-])c(F)c1.
What is the InChIKey of 1-azido-4-ethynyl-2-fluorobenzene?
The InChIKey is PNRNBMMHHMRVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4FN3/c1-2-6-3-4-8(11-12-10)7(9)5-6/h1,3-5H.
What are the key properties of 1-azido-4-ethynyl-2-fluorobenzene?
1-azido-4-ethynyl-2-fluorobenzene has a molecular weight of 161.14 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-4-ethynyl-2-fluorobenzene is sourced from PubChem (CID 151487083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).