3-[[5-(3-aminoprop-1-ynyl)-3-pyridinyl]oxymethyl]-2-fluorobenzonitrile

C16H12FN3O — CID 107119193

IUPAC3-[[5-(3-aminoprop-1-ynyl)-3-pyridinyl]oxymethyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(COc2cncc(C#CCN)c2)c1F
InChIInChI=1S/C16H12FN3O/c17-16-13(8-19)4-1-5-14(16)11-21-15-7-12(3-2-6-18)9-20-10-15/h1,4-5,7,9-10H,6,11,18H2
InChIKeyDEYKJPQFOSZOLI-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.98
Rot. Bonds3

About 3-[[5-(3-aminoprop-1-ynyl)-3-pyridinyl]oxymethyl]-2-fluorobenzonitrile

3-[[5-(3-aminoprop-1-ynyl)-3-pyridinyl]oxymethyl]-2-fluorobenzonitrile (PubChem CID 107119193) has the molecular formula C16H12FN3O and a molecular weight of 281.29 g/mol. Its IUPAC name is 3-[[5-(3-aminoprop-1-ynyl)-3-pyridinyl]oxymethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[5-(3-aminoprop-1-ynyl)-3-pyridinyl]oxymethyl]-2-fluorobenzonitrile
PubChem CID107119193
Molecular FormulaC16H12FN3O
Molecular Weight281.29 g/mol
Exact Mass281.10
IUPAC Name3-[[5-(3-aminoprop-1-ynyl)-3-pyridinyl]oxymethyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(COc2cncc(C#CCN)c2)c1F
InChIInChI=1S/C16H12FN3O/c17-16-13(8-19)4-1-5-14(16)11-21-15-7-12(3-2-6-18)9-20-10-15/h1,4-5,7,9-10H,6,11,18H2
InChIKeyDEYKJPQFOSZOLI-UHFFFAOYSA-N
XLogP1.98
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-aminoprop-1-ynyl)-3-pyridinyl]oxymethyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[[5-(3-aminoprop-1-ynyl)-3-pyridinyl]oxymethyl]-2-fluorobenzonitrile (CID 107119193) is 3-[[5-(3-aminoprop-1-ynyl)-3-pyridinyl]oxymethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[[5-(3-aminoprop-1-ynyl)-3-pyridinyl]oxymethyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[[5-(3-aminoprop-1-ynyl)-3-pyridinyl]oxymethyl]-2-fluorobenzonitrile is N#Cc1cccc(COc2cncc(C#CCN)c2)c1F.
What is the InChIKey of 3-[[5-(3-aminoprop-1-ynyl)-3-pyridinyl]oxymethyl]-2-fluorobenzonitrile?
The InChIKey is DEYKJPQFOSZOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O/c17-16-13(8-19)4-1-5-14(16)11-21-15-7-12(3-2-6-18)9-20-10-15/h1,4-5,7,9-10H,6,11,18H2.
What are the key properties of 3-[[5-(3-aminoprop-1-ynyl)-3-pyridinyl]oxymethyl]-2-fluorobenzonitrile?
3-[[5-(3-aminoprop-1-ynyl)-3-pyridinyl]oxymethyl]-2-fluorobenzonitrile has a molecular weight of 281.29 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-aminoprop-1-ynyl)-3-pyridinyl]oxymethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107119193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).