2-but-3-ynyl-4-fluoro-1,3-benzoxazole

C11H8FNO — CID 86086786

IUPAC2-but-3-ynyl-4-fluoro-1,3-benzoxazole
SMILESC#CCCc1nc2c(F)cccc2o1
InChIInChI=1S/C11H8FNO/c1-2-3-7-10-13-11-8(12)5-4-6-9(11)14-10/h1,4-6H,3,7H2
InChIKeyPXMSIOHWAFYSJU-UHFFFAOYSA-N
MW189.19 g/mol
LogP2.53
Rot. Bonds2

About 2-but-3-ynyl-4-fluoro-1,3-benzoxazole

2-but-3-ynyl-4-fluoro-1,3-benzoxazole (PubChem CID 86086786) has the molecular formula C11H8FNO and a molecular weight of 189.19 g/mol. Its IUPAC name is 2-but-3-ynyl-4-fluoro-1,3-benzoxazole.

Molecular Properties

Compound Name2-but-3-ynyl-4-fluoro-1,3-benzoxazole
PubChem CID86086786
Molecular FormulaC11H8FNO
Molecular Weight189.19 g/mol
Exact Mass189.06
IUPAC Name2-but-3-ynyl-4-fluoro-1,3-benzoxazole
SMILESC#CCCc1nc2c(F)cccc2o1
InChIInChI=1S/C11H8FNO/c1-2-3-7-10-13-11-8(12)5-4-6-9(11)14-10/h1,4-6H,3,7H2
InChIKeyPXMSIOHWAFYSJU-UHFFFAOYSA-N
XLogP2.53
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.19
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-but-3-ynyl-4-fluoro-1,3-benzoxazole?
The IUPAC name of 2-but-3-ynyl-4-fluoro-1,3-benzoxazole (CID 86086786) is 2-but-3-ynyl-4-fluoro-1,3-benzoxazole.
What is the SMILES notation for 2-but-3-ynyl-4-fluoro-1,3-benzoxazole?
The canonical SMILES for 2-but-3-ynyl-4-fluoro-1,3-benzoxazole is C#CCCc1nc2c(F)cccc2o1.
What is the InChIKey of 2-but-3-ynyl-4-fluoro-1,3-benzoxazole?
The InChIKey is PXMSIOHWAFYSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO/c1-2-3-7-10-13-11-8(12)5-4-6-9(11)14-10/h1,4-6H,3,7H2.
What are the key properties of 2-but-3-ynyl-4-fluoro-1,3-benzoxazole?
2-but-3-ynyl-4-fluoro-1,3-benzoxazole has a molecular weight of 189.19 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynyl-4-fluoro-1,3-benzoxazole is sourced from PubChem (CID 86086786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).