2-but-2-ynoxy-5-fluorobenzonitrile

C11H8FNO — CID 102342820

IUPAC2-but-2-ynoxy-5-fluorobenzonitrile
SMILESCC#CCOc1ccc(F)cc1C#N
InChIInChI=1S/C11H8FNO/c1-2-3-6-14-11-5-4-10(12)7-9(11)8-13/h4-5,7H,6H2,1H3
InChIKeyJVFOSEVWUHJAMF-UHFFFAOYSA-N
MW189.19 g/mol
LogP2.10
Rot. Bonds2

About 2-but-2-ynoxy-5-fluorobenzonitrile

2-but-2-ynoxy-5-fluorobenzonitrile (PubChem CID 102342820) has the molecular formula C11H8FNO and a molecular weight of 189.19 g/mol. Its IUPAC name is 2-but-2-ynoxy-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-but-2-ynoxy-5-fluorobenzonitrile
PubChem CID102342820
Molecular FormulaC11H8FNO
Molecular Weight189.19 g/mol
Exact Mass189.06
IUPAC Name2-but-2-ynoxy-5-fluorobenzonitrile
SMILESCC#CCOc1ccc(F)cc1C#N
InChIInChI=1S/C11H8FNO/c1-2-3-6-14-11-5-4-10(12)7-9(11)8-13/h4-5,7H,6H2,1H3
InChIKeyJVFOSEVWUHJAMF-UHFFFAOYSA-N
XLogP2.10
TPSA33.02 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 ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethoxyethoxy)-5-fluorobenzonitrile
CID 63669220
2-[2-(dimethylamino)-2-methylpropoxy]-5-fluorobenzonitrile
CID 79679477
5-fluoro-2-(2-propoxyethoxy)benzonitrile
CID 63684547
2-but-2-ynoxy-5-fluorobenzoic acid
CID 115297884
5-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzonitrile
CID 103177563
5-amino-2-[(4-fluoro-2-methylphenyl)methoxy]benzonitrile
CID 114345639
2-(2-cyclobutylethoxy)-5-fluorobenzonitrile
CID 106201555
5-fluoro-2-(2-thiophen-2-ylethoxy)benzonitrile
CID 55232319
1-but-2-ynoxy-2-fluoro-3-methylbenzene
CID 103988295
5-amino-2-(cyanomethoxy)benzonitrile
CID 61269952
2-[(2,4-difluorophenoxy)methyl]-4-fluorobenzonitrile
CID 103760279
4-(2-cyano-4-fluorophenoxy)-3,5-dimethylbenzonitrile
CID 65470191

Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynoxy-5-fluorobenzonitrile?
The IUPAC name of 2-but-2-ynoxy-5-fluorobenzonitrile (CID 102342820) is 2-but-2-ynoxy-5-fluorobenzonitrile.
What is the SMILES notation for 2-but-2-ynoxy-5-fluorobenzonitrile?
The canonical SMILES for 2-but-2-ynoxy-5-fluorobenzonitrile is CC#CCOc1ccc(F)cc1C#N.
What is the InChIKey of 2-but-2-ynoxy-5-fluorobenzonitrile?
The InChIKey is JVFOSEVWUHJAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO/c1-2-3-6-14-11-5-4-10(12)7-9(11)8-13/h4-5,7H,6H2,1H3.
What are the key properties of 2-but-2-ynoxy-5-fluorobenzonitrile?
2-but-2-ynoxy-5-fluorobenzonitrile has a molecular weight of 189.19 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynoxy-5-fluorobenzonitrile is sourced from PubChem (CID 102342820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).