2-but-3-ynoxy-6-fluorobenzonitrile

C11H8FNO — CID 63656850

IUPAC2-but-3-ynoxy-6-fluorobenzonitrile
SMILESC#CCCOc1cccc(F)c1C#N
InChIInChI=1S/C11H8FNO/c1-2-3-7-14-11-6-4-5-10(12)9(11)8-13/h1,4-6H,3,7H2
InChIKeyFBEJYXYXSGPVIQ-UHFFFAOYSA-N
MW189.19 g/mol
LogP2.10
Rot. Bonds3

About 2-but-3-ynoxy-6-fluorobenzonitrile

2-but-3-ynoxy-6-fluorobenzonitrile (PubChem CID 63656850) has the molecular formula C11H8FNO and a molecular weight of 189.19 g/mol. Its IUPAC name is 2-but-3-ynoxy-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-but-3-ynoxy-6-fluorobenzonitrile
PubChem CID63656850
Molecular FormulaC11H8FNO
Molecular Weight189.19 g/mol
Exact Mass189.06
IUPAC Name2-but-3-ynoxy-6-fluorobenzonitrile
SMILESC#CCCOc1cccc(F)c1C#N
InChIInChI=1S/C11H8FNO/c1-2-3-7-14-11-6-4-5-10(12)9(11)8-13/h1,4-6H,3,7H2
InChIKeyFBEJYXYXSGPVIQ-UHFFFAOYSA-N
XLogP2.10
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.19
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,6-difluorophenyl)ethoxy]-6-fluorobenzonitrile
CID 69356263
2-fluoro-6-(4-methoxybutoxy)benzonitrile
CID 115777027
2-(3,3-dimethylbutoxy)-6-fluorobenzonitrile
CID 79513134
2-fluoro-6-[2-(trifluoromethylsulfanyl)ethoxy]benzonitrile
CID 116628106
2-[2-(diethylamino)ethoxy]-6-fluorobenzonitrile
CID 79512645
2-fluoro-6-[2-(4-methylphenyl)ethoxy]benzonitrile
CID 66924061
2-fluoro-6-[(4-fluorophenyl)methoxy]benzonitrile
CID 24777146
2-fluoro-6-(2-naphthalen-1-ylethoxy)benzonitrile
CID 69358024
2-(3,3-diethoxypropoxy)-6-fluorobenzonitrile
CID 63629983
1,2-difluoro-3-pent-4-ynoxybenzene
CID 115871030
1-but-3-ynoxy-2-fluoro-3-methylbenzene
CID 103988403
2-fluoro-6-(piperidin-1-ylmethoxy)benzonitrile
CID 67301728

Frequently Asked Questions

What is the IUPAC name of 2-but-3-ynoxy-6-fluorobenzonitrile?
The IUPAC name of 2-but-3-ynoxy-6-fluorobenzonitrile (CID 63656850) is 2-but-3-ynoxy-6-fluorobenzonitrile.
What is the SMILES notation for 2-but-3-ynoxy-6-fluorobenzonitrile?
The canonical SMILES for 2-but-3-ynoxy-6-fluorobenzonitrile is C#CCCOc1cccc(F)c1C#N.
What is the InChIKey of 2-but-3-ynoxy-6-fluorobenzonitrile?
The InChIKey is FBEJYXYXSGPVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO/c1-2-3-7-14-11-6-4-5-10(12)9(11)8-13/h1,4-6H,3,7H2.
What are the key properties of 2-but-3-ynoxy-6-fluorobenzonitrile?
2-but-3-ynoxy-6-fluorobenzonitrile has a molecular weight of 189.19 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynoxy-6-fluorobenzonitrile is sourced from PubChem (CID 63656850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).