2-[2-azido-4-(trifluoromethyl)phenyl]-4-phenylbut-3-yn-2-ol

C17H12F3N3O — CID 166436860

IUPAC2-[2-azido-4-(trifluoromethyl)phenyl]-4-phenylbut-3-yn-2-ol
SMILESCC(O)(C#Cc1ccccc1)c1ccc(C(F)(F)F)cc1N=[N+]=[N-]
InChIInChI=1S/C17H12F3N3O/c1-16(24,10-9-12-5-3-2-4-6-12)14-8-7-13(17(18,19)20)11-15(14)22-23-21/h2-8,11,24H,1H3
InChIKeyGHLIIHMYFMFJNR-UHFFFAOYSA-N
MW331.30 g/mol
LogP4.91
Rot. Bonds2

About 2-[2-azido-4-(trifluoromethyl)phenyl]-4-phenylbut-3-yn-2-ol

2-[2-azido-4-(trifluoromethyl)phenyl]-4-phenylbut-3-yn-2-ol (PubChem CID 166436860) has the molecular formula C17H12F3N3O and a molecular weight of 331.30 g/mol. Its IUPAC name is 2-[2-azido-4-(trifluoromethyl)phenyl]-4-phenylbut-3-yn-2-ol.

Molecular Properties

Compound Name2-[2-azido-4-(trifluoromethyl)phenyl]-4-phenylbut-3-yn-2-ol
PubChem CID166436860
Molecular FormulaC17H12F3N3O
Molecular Weight331.30 g/mol
Exact Mass331.09
IUPAC Name2-[2-azido-4-(trifluoromethyl)phenyl]-4-phenylbut-3-yn-2-ol
SMILESCC(O)(C#Cc1ccccc1)c1ccc(C(F)(F)F)cc1N=[N+]=[N-]
InChIInChI=1S/C17H12F3N3O/c1-16(24,10-9-12-5-3-2-4-6-12)14-8-7-13(17(18,19)20)11-15(14)22-23-21/h2-8,11,24H,1H3
InChIKeyGHLIIHMYFMFJNR-UHFFFAOYSA-N
XLogP4.91
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 54.91
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-azido-4-(trifluoromethyl)phenyl]-4-phenylbut-3-yn-2-ol?
The IUPAC name of 2-[2-azido-4-(trifluoromethyl)phenyl]-4-phenylbut-3-yn-2-ol (CID 166436860) is 2-[2-azido-4-(trifluoromethyl)phenyl]-4-phenylbut-3-yn-2-ol.
What is the SMILES notation for 2-[2-azido-4-(trifluoromethyl)phenyl]-4-phenylbut-3-yn-2-ol?
The canonical SMILES for 2-[2-azido-4-(trifluoromethyl)phenyl]-4-phenylbut-3-yn-2-ol is CC(O)(C#Cc1ccccc1)c1ccc(C(F)(F)F)cc1N=[N+]=[N-].
What is the InChIKey of 2-[2-azido-4-(trifluoromethyl)phenyl]-4-phenylbut-3-yn-2-ol?
The InChIKey is GHLIIHMYFMFJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O/c1-16(24,10-9-12-5-3-2-4-6-12)14-8-7-13(17(18,19)20)11-15(14)22-23-21/h2-8,11,24H,1H3.
What are the key properties of 2-[2-azido-4-(trifluoromethyl)phenyl]-4-phenylbut-3-yn-2-ol?
2-[2-azido-4-(trifluoromethyl)phenyl]-4-phenylbut-3-yn-2-ol has a molecular weight of 331.30 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-azido-4-(trifluoromethyl)phenyl]-4-phenylbut-3-yn-2-ol is sourced from PubChem (CID 166436860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).