3-fluoro-4-[[3-(2-phenylethynyl)-4-pyridinyl]oxy]aniline

C19H13FN2O — CID 59823022

IUPAC3-fluoro-4-[[3-(2-phenylethynyl)-4-pyridinyl]oxy]aniline
SMILESNc1ccc(Oc2ccncc2C#Cc2ccccc2)c(F)c1
InChIInChI=1S/C19H13FN2O/c20-17-12-16(21)8-9-19(17)23-18-10-11-22-13-15(18)7-6-14-4-2-1-3-5-14/h1-5,8-13H,21H2
InChIKeySSOYFRIHQUMNNS-UHFFFAOYSA-N
MW304.32 g/mol
LogP3.99
Rot. Bonds2

About 3-fluoro-4-[[3-(2-phenylethynyl)-4-pyridinyl]oxy]aniline

3-fluoro-4-[[3-(2-phenylethynyl)-4-pyridinyl]oxy]aniline (PubChem CID 59823022) has the molecular formula C19H13FN2O and a molecular weight of 304.32 g/mol. Its IUPAC name is 3-fluoro-4-[[3-(2-phenylethynyl)-4-pyridinyl]oxy]aniline.

Molecular Properties

Compound Name3-fluoro-4-[[3-(2-phenylethynyl)-4-pyridinyl]oxy]aniline
PubChem CID59823022
Molecular FormulaC19H13FN2O
Molecular Weight304.32 g/mol
Exact Mass304.10
IUPAC Name3-fluoro-4-[[3-(2-phenylethynyl)-4-pyridinyl]oxy]aniline
SMILESNc1ccc(Oc2ccncc2C#Cc2ccccc2)c(F)c1
InChIInChI=1S/C19H13FN2O/c20-17-12-16(21)8-9-19(17)23-18-10-11-22-13-15(18)7-6-14-4-2-1-3-5-14/h1-5,8-13H,21H2
InChIKeySSOYFRIHQUMNNS-UHFFFAOYSA-N
XLogP3.99
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[3-(2-phenylethynyl)-4-pyridinyl]oxy]aniline?
The IUPAC name of 3-fluoro-4-[[3-(2-phenylethynyl)-4-pyridinyl]oxy]aniline (CID 59823022) is 3-fluoro-4-[[3-(2-phenylethynyl)-4-pyridinyl]oxy]aniline.
What is the SMILES notation for 3-fluoro-4-[[3-(2-phenylethynyl)-4-pyridinyl]oxy]aniline?
The canonical SMILES for 3-fluoro-4-[[3-(2-phenylethynyl)-4-pyridinyl]oxy]aniline is Nc1ccc(Oc2ccncc2C#Cc2ccccc2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[3-(2-phenylethynyl)-4-pyridinyl]oxy]aniline?
The InChIKey is SSOYFRIHQUMNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2O/c20-17-12-16(21)8-9-19(17)23-18-10-11-22-13-15(18)7-6-14-4-2-1-3-5-14/h1-5,8-13H,21H2.
What are the key properties of 3-fluoro-4-[[3-(2-phenylethynyl)-4-pyridinyl]oxy]aniline?
3-fluoro-4-[[3-(2-phenylethynyl)-4-pyridinyl]oxy]aniline has a molecular weight of 304.32 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[3-(2-phenylethynyl)-4-pyridinyl]oxy]aniline is sourced from PubChem (CID 59823022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).