2-fluoro-4-(2-methylbut-3-yn-2-yloxy)benzonitrile

C12H10FNO — CID 18783109

IUPAC2-fluoro-4-(2-methylbut-3-yn-2-yloxy)benzonitrile
SMILESC#CC(C)(C)Oc1ccc(C#N)c(F)c1
InChIInChI=1S/C12H10FNO/c1-4-12(2,3)15-10-6-5-9(8-14)11(13)7-10/h1,5-7H,2-3H3
InChIKeyUICZYSZHBAEODI-UHFFFAOYSA-N
MW203.22 g/mol
LogP2.49
Rot. Bonds2

About 2-fluoro-4-(2-methylbut-3-yn-2-yloxy)benzonitrile

2-fluoro-4-(2-methylbut-3-yn-2-yloxy)benzonitrile (PubChem CID 18783109) has the molecular formula C12H10FNO and a molecular weight of 203.22 g/mol. Its IUPAC name is 2-fluoro-4-(2-methylbut-3-yn-2-yloxy)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(2-methylbut-3-yn-2-yloxy)benzonitrile
PubChem CID18783109
Molecular FormulaC12H10FNO
Molecular Weight203.22 g/mol
Exact Mass203.07
IUPAC Name2-fluoro-4-(2-methylbut-3-yn-2-yloxy)benzonitrile
SMILESC#CC(C)(C)Oc1ccc(C#N)c(F)c1
InChIInChI=1S/C12H10FNO/c1-4-12(2,3)15-10-6-5-9(8-14)11(13)7-10/h1,5-7H,2-3H3
InChIKeyUICZYSZHBAEODI-UHFFFAOYSA-N
XLogP2.49
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 52.49
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-fluoro-4-(2-methylbut-3-yn-2-yloxy)benzonitrile?
The IUPAC name of 2-fluoro-4-(2-methylbut-3-yn-2-yloxy)benzonitrile (CID 18783109) is 2-fluoro-4-(2-methylbut-3-yn-2-yloxy)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(2-methylbut-3-yn-2-yloxy)benzonitrile?
The canonical SMILES for 2-fluoro-4-(2-methylbut-3-yn-2-yloxy)benzonitrile is C#CC(C)(C)Oc1ccc(C#N)c(F)c1.
What is the InChIKey of 2-fluoro-4-(2-methylbut-3-yn-2-yloxy)benzonitrile?
The InChIKey is UICZYSZHBAEODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO/c1-4-12(2,3)15-10-6-5-9(8-14)11(13)7-10/h1,5-7H,2-3H3.
What are the key properties of 2-fluoro-4-(2-methylbut-3-yn-2-yloxy)benzonitrile?
2-fluoro-4-(2-methylbut-3-yn-2-yloxy)benzonitrile has a molecular weight of 203.22 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(2-methylbut-3-yn-2-yloxy)benzonitrile is sourced from PubChem (CID 18783109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).