5-but-3-yn-2-yloxy-2-(trifluoromethyl)benzonitrile

C12H8F3NO — CID 106794916

IUPAC5-but-3-yn-2-yloxy-2-(trifluoromethyl)benzonitrile
SMILESC#CC(C)Oc1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C12H8F3NO/c1-3-8(2)17-10-4-5-11(12(13,14)15)9(6-10)7-16/h1,4-6,8H,2H3
InChIKeyDIYZGLKGOGVRKE-UHFFFAOYSA-N
MW239.20 g/mol
LogP2.98
Rot. Bonds2

About 5-but-3-yn-2-yloxy-2-(trifluoromethyl)benzonitrile

5-but-3-yn-2-yloxy-2-(trifluoromethyl)benzonitrile (PubChem CID 106794916) has the molecular formula C12H8F3NO and a molecular weight of 239.20 g/mol. Its IUPAC name is 5-but-3-yn-2-yloxy-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-but-3-yn-2-yloxy-2-(trifluoromethyl)benzonitrile
PubChem CID106794916
Molecular FormulaC12H8F3NO
Molecular Weight239.20 g/mol
Exact Mass239.06
IUPAC Name5-but-3-yn-2-yloxy-2-(trifluoromethyl)benzonitrile
SMILESC#CC(C)Oc1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C12H8F3NO/c1-3-8(2)17-10-4-5-11(12(13,14)15)9(6-10)7-16/h1,4-6,8H,2H3
InChIKeyDIYZGLKGOGVRKE-UHFFFAOYSA-N
XLogP2.98
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.20
LogP ≤ 52.98
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 5-but-3-yn-2-yloxy-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-but-3-yn-2-yloxy-2-(trifluoromethyl)benzonitrile (CID 106794916) is 5-but-3-yn-2-yloxy-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-but-3-yn-2-yloxy-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-but-3-yn-2-yloxy-2-(trifluoromethyl)benzonitrile is C#CC(C)Oc1ccc(C(F)(F)F)c(C#N)c1.
What is the InChIKey of 5-but-3-yn-2-yloxy-2-(trifluoromethyl)benzonitrile?
The InChIKey is DIYZGLKGOGVRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO/c1-3-8(2)17-10-4-5-11(12(13,14)15)9(6-10)7-16/h1,4-6,8H,2H3.
What are the key properties of 5-but-3-yn-2-yloxy-2-(trifluoromethyl)benzonitrile?
5-but-3-yn-2-yloxy-2-(trifluoromethyl)benzonitrile has a molecular weight of 239.20 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-yn-2-yloxy-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 106794916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).