4-but-3-ynoxy-3,5-difluorobenzonitrile

C11H7F2NO — CID 106794959

IUPAC4-but-3-ynoxy-3,5-difluorobenzonitrile
SMILESC#CCCOc1c(F)cc(C#N)cc1F
InChIInChI=1S/C11H7F2NO/c1-2-3-4-15-11-9(12)5-8(7-14)6-10(11)13/h1,5-6H,3-4H2
InChIKeyDLAHVIKAQGLITB-UHFFFAOYSA-N
MW207.18 g/mol
LogP2.24
Rot. Bonds3

About 4-but-3-ynoxy-3,5-difluorobenzonitrile

4-but-3-ynoxy-3,5-difluorobenzonitrile (PubChem CID 106794959) has the molecular formula C11H7F2NO and a molecular weight of 207.18 g/mol. Its IUPAC name is 4-but-3-ynoxy-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-but-3-ynoxy-3,5-difluorobenzonitrile
PubChem CID106794959
Molecular FormulaC11H7F2NO
Molecular Weight207.18 g/mol
Exact Mass207.05
IUPAC Name4-but-3-ynoxy-3,5-difluorobenzonitrile
SMILESC#CCCOc1c(F)cc(C#N)cc1F
InChIInChI=1S/C11H7F2NO/c1-2-3-4-15-11-9(12)5-8(7-14)6-10(11)13/h1,5-6H,3-4H2
InChIKeyDLAHVIKAQGLITB-UHFFFAOYSA-N
XLogP2.24
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 52.24
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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Frequently Asked Questions

What is the IUPAC name of 4-but-3-ynoxy-3,5-difluorobenzonitrile?
The IUPAC name of 4-but-3-ynoxy-3,5-difluorobenzonitrile (CID 106794959) is 4-but-3-ynoxy-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-but-3-ynoxy-3,5-difluorobenzonitrile?
The canonical SMILES for 4-but-3-ynoxy-3,5-difluorobenzonitrile is C#CCCOc1c(F)cc(C#N)cc1F.
What is the InChIKey of 4-but-3-ynoxy-3,5-difluorobenzonitrile?
The InChIKey is DLAHVIKAQGLITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2NO/c1-2-3-4-15-11-9(12)5-8(7-14)6-10(11)13/h1,5-6H,3-4H2.
What are the key properties of 4-but-3-ynoxy-3,5-difluorobenzonitrile?
4-but-3-ynoxy-3,5-difluorobenzonitrile has a molecular weight of 207.18 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-ynoxy-3,5-difluorobenzonitrile is sourced from PubChem (CID 106794959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).