2-(2-azidophenyl)-4-(4-fluorophenyl)but-3-yn-2-ol

C16H12FN3O — CID 166436982

IUPAC2-(2-azidophenyl)-4-(4-fluorophenyl)but-3-yn-2-ol
SMILESCC(O)(C#Cc1ccc(F)cc1)c1ccccc1N=[N+]=[N-]
InChIInChI=1S/C16H12FN3O/c1-16(21,11-10-12-6-8-13(17)9-7-12)14-4-2-3-5-15(14)19-20-18/h2-9,21H,1H3
InChIKeyDNJDCHOEOPRWKO-UHFFFAOYSA-N
MW281.29 g/mol
LogP4.03
Rot. Bonds2

About 2-(2-azidophenyl)-4-(4-fluorophenyl)but-3-yn-2-ol

2-(2-azidophenyl)-4-(4-fluorophenyl)but-3-yn-2-ol (PubChem CID 166436982) has the molecular formula C16H12FN3O and a molecular weight of 281.29 g/mol. Its IUPAC name is 2-(2-azidophenyl)-4-(4-fluorophenyl)but-3-yn-2-ol.

Molecular Properties

Compound Name2-(2-azidophenyl)-4-(4-fluorophenyl)but-3-yn-2-ol
PubChem CID166436982
Molecular FormulaC16H12FN3O
Molecular Weight281.29 g/mol
Exact Mass281.10
IUPAC Name2-(2-azidophenyl)-4-(4-fluorophenyl)but-3-yn-2-ol
SMILESCC(O)(C#Cc1ccc(F)cc1)c1ccccc1N=[N+]=[N-]
InChIInChI=1S/C16H12FN3O/c1-16(21,11-10-12-6-8-13(17)9-7-12)14-4-2-3-5-15(14)19-20-18/h2-9,21H,1H3
InChIKeyDNJDCHOEOPRWKO-UHFFFAOYSA-N
XLogP4.03
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 2-(2-azidophenyl)-4-(4-fluorophenyl)but-3-yn-2-ol?
The IUPAC name of 2-(2-azidophenyl)-4-(4-fluorophenyl)but-3-yn-2-ol (CID 166436982) is 2-(2-azidophenyl)-4-(4-fluorophenyl)but-3-yn-2-ol.
What is the SMILES notation for 2-(2-azidophenyl)-4-(4-fluorophenyl)but-3-yn-2-ol?
The canonical SMILES for 2-(2-azidophenyl)-4-(4-fluorophenyl)but-3-yn-2-ol is CC(O)(C#Cc1ccc(F)cc1)c1ccccc1N=[N+]=[N-].
What is the InChIKey of 2-(2-azidophenyl)-4-(4-fluorophenyl)but-3-yn-2-ol?
The InChIKey is DNJDCHOEOPRWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O/c1-16(21,11-10-12-6-8-13(17)9-7-12)14-4-2-3-5-15(14)19-20-18/h2-9,21H,1H3.
What are the key properties of 2-(2-azidophenyl)-4-(4-fluorophenyl)but-3-yn-2-ol?
2-(2-azidophenyl)-4-(4-fluorophenyl)but-3-yn-2-ol has a molecular weight of 281.29 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azidophenyl)-4-(4-fluorophenyl)but-3-yn-2-ol is sourced from PubChem (CID 166436982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).