2-(2-azidophenyl)-4-(3,5-difluorophenyl)but-3-yn-2-ol

C16H11F2N3O — CID 166436756

IUPAC2-(2-azidophenyl)-4-(3,5-difluorophenyl)but-3-yn-2-ol
SMILESCC(O)(C#Cc1cc(F)cc(F)c1)c1ccccc1N=[N+]=[N-]
InChIInChI=1S/C16H11F2N3O/c1-16(22,14-4-2-3-5-15(14)20-21-19)7-6-11-8-12(17)10-13(18)9-11/h2-5,8-10,22H,1H3
InChIKeyARVVNHNPPWKKOZ-UHFFFAOYSA-N
MW299.28 g/mol
LogP4.17
Rot. Bonds2

About 2-(2-azidophenyl)-4-(3,5-difluorophenyl)but-3-yn-2-ol

2-(2-azidophenyl)-4-(3,5-difluorophenyl)but-3-yn-2-ol (PubChem CID 166436756) has the molecular formula C16H11F2N3O and a molecular weight of 299.28 g/mol. Its IUPAC name is 2-(2-azidophenyl)-4-(3,5-difluorophenyl)but-3-yn-2-ol.

Molecular Properties

Compound Name2-(2-azidophenyl)-4-(3,5-difluorophenyl)but-3-yn-2-ol
PubChem CID166436756
Molecular FormulaC16H11F2N3O
Molecular Weight299.28 g/mol
Exact Mass299.09
IUPAC Name2-(2-azidophenyl)-4-(3,5-difluorophenyl)but-3-yn-2-ol
SMILESCC(O)(C#Cc1cc(F)cc(F)c1)c1ccccc1N=[N+]=[N-]
InChIInChI=1S/C16H11F2N3O/c1-16(22,14-4-2-3-5-15(14)20-21-19)7-6-11-8-12(17)10-13(18)9-11/h2-5,8-10,22H,1H3
InChIKeyARVVNHNPPWKKOZ-UHFFFAOYSA-N
XLogP4.17
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 54.17
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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Related Compounds

2-(2-Aminophenyl)propan-2-ol
CID 253527
1,1-Diphenyl-3-(2,3,4-trifluoro-6-nitrophenyl)prop-2-yn-1-ol
CID 102598823
2-Azidobenzhydrol
CID 23443325
2-(2-Amino-5-fluorophenyl)propan-2-ol
CID 248674
1-(2-Aminophenyl)-1-(4-fluorophenyl)prop-2-yn-1-ol
CID 164678579
2-(2-Azidophenyl)-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-ol
CID 166436757
2-[2-Azido-4-(trifluoromethyl)phenyl]-4-phenylbut-3-yn-2-ol
CID 166436860
2-(2-Azidophenyl)-4-(4-fluorophenyl)but-3-yn-2-ol
CID 166436982
4-(2-Aminophenyl)-2-phenylbut-3-yn-2-ol
CID 139257900
Hydroxymethylazobenzene
CID 15723300
2-(2-Aminophenyl)but-3-yn-2-ol
CID 86642752
1-Phenylazonaphthol
CID 153698778

Frequently Asked Questions

What is the IUPAC name of 2-(2-azidophenyl)-4-(3,5-difluorophenyl)but-3-yn-2-ol?
The IUPAC name of 2-(2-azidophenyl)-4-(3,5-difluorophenyl)but-3-yn-2-ol (CID 166436756) is 2-(2-azidophenyl)-4-(3,5-difluorophenyl)but-3-yn-2-ol.
What is the SMILES notation for 2-(2-azidophenyl)-4-(3,5-difluorophenyl)but-3-yn-2-ol?
The canonical SMILES for 2-(2-azidophenyl)-4-(3,5-difluorophenyl)but-3-yn-2-ol is CC(O)(C#Cc1cc(F)cc(F)c1)c1ccccc1N=[N+]=[N-].
What is the InChIKey of 2-(2-azidophenyl)-4-(3,5-difluorophenyl)but-3-yn-2-ol?
The InChIKey is ARVVNHNPPWKKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3O/c1-16(22,14-4-2-3-5-15(14)20-21-19)7-6-11-8-12(17)10-13(18)9-11/h2-5,8-10,22H,1H3.
What are the key properties of 2-(2-azidophenyl)-4-(3,5-difluorophenyl)but-3-yn-2-ol?
2-(2-azidophenyl)-4-(3,5-difluorophenyl)but-3-yn-2-ol has a molecular weight of 299.28 g/mol, XLogP of 4.17, 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-(3,5-difluorophenyl)but-3-yn-2-ol is sourced from PubChem (CID 166436756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).