2-[4-(5-fluoro-2-pyridinyl)but-3-ynyl]-1,3-benzoxazole

C16H11FN2O — CID 11687602

IUPAC2-[4-(5-fluoro-2-pyridinyl)but-3-ynyl]-1,3-benzoxazole
SMILESFc1ccc(C#CCCc2nc3ccccc3o2)nc1
InChIInChI=1S/C16H11FN2O/c17-12-9-10-13(18-11-12)5-1-4-8-16-19-14-6-2-3-7-15(14)20-16/h2-3,6-7,9-11H,4,8H2
InChIKeyATEPRWDSDGACGX-UHFFFAOYSA-N
MW266.27 g/mol
LogP3.35
Rot. Bonds2

About 2-[4-(5-fluoro-2-pyridinyl)but-3-ynyl]-1,3-benzoxazole

2-[4-(5-fluoro-2-pyridinyl)but-3-ynyl]-1,3-benzoxazole (PubChem CID 11687602) has the molecular formula C16H11FN2O and a molecular weight of 266.27 g/mol. Its IUPAC name is 2-[4-(5-fluoro-2-pyridinyl)but-3-ynyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(5-fluoro-2-pyridinyl)but-3-ynyl]-1,3-benzoxazole
PubChem CID11687602
Molecular FormulaC16H11FN2O
Molecular Weight266.27 g/mol
Exact Mass266.09
IUPAC Name2-[4-(5-fluoro-2-pyridinyl)but-3-ynyl]-1,3-benzoxazole
SMILESFc1ccc(C#CCCc2nc3ccccc3o2)nc1
InChIInChI=1S/C16H11FN2O/c17-12-9-10-13(18-11-12)5-1-4-8-16-19-14-6-2-3-7-15(14)20-16/h2-3,6-7,9-11H,4,8H2
InChIKeyATEPRWDSDGACGX-UHFFFAOYSA-N
XLogP3.35
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole
CID 11499960
4-bromo-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole
CID 11695551
5-fluoro-7-phenyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole
CID 11588178
4-phenyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole
CID 66598166
5-(1,3-benzoxazol-2-yl)pentanenitrile
CID 121008202
2-pentyl-1,3-benzoxazole
CID 23425
2-ethyl-1,3-benzoxazole
CID 23239
3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218
2-(1,3-benzoxazol-2-yl)-1-(2,4,6-trifluorophenyl)ethanone
CID 65099002
N-(1,3-benzoxazol-2-ylmethyl)-1-(4-fluorophenyl)-N-methyl-1-phenylmethanamine
CID 18144888
N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-(2-fluorophenoxy)acetamide
CID 110711850
2-(3-piperidin-1-ylpropyl)-1,3-benzoxazole
CID 139877726

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-fluoro-2-pyridinyl)but-3-ynyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(5-fluoro-2-pyridinyl)but-3-ynyl]-1,3-benzoxazole (CID 11687602) is 2-[4-(5-fluoro-2-pyridinyl)but-3-ynyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(5-fluoro-2-pyridinyl)but-3-ynyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(5-fluoro-2-pyridinyl)but-3-ynyl]-1,3-benzoxazole is Fc1ccc(C#CCCc2nc3ccccc3o2)nc1.
What is the InChIKey of 2-[4-(5-fluoro-2-pyridinyl)but-3-ynyl]-1,3-benzoxazole?
The InChIKey is ATEPRWDSDGACGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O/c17-12-9-10-13(18-11-12)5-1-4-8-16-19-14-6-2-3-7-15(14)20-16/h2-3,6-7,9-11H,4,8H2.
What are the key properties of 2-[4-(5-fluoro-2-pyridinyl)but-3-ynyl]-1,3-benzoxazole?
2-[4-(5-fluoro-2-pyridinyl)but-3-ynyl]-1,3-benzoxazole has a molecular weight of 266.27 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-fluoro-2-pyridinyl)but-3-ynyl]-1,3-benzoxazole is sourced from PubChem (CID 11687602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).