5-ethynyl-2-[3-(trifluoromethyl)phenoxy]benzonitrile

C16H8F3NO — CID 86697024

IUPAC5-ethynyl-2-[3-(trifluoromethyl)phenoxy]benzonitrile
SMILESC#Cc1ccc(Oc2cccc(C(F)(F)F)c2)c(C#N)c1
InChIInChI=1S/C16H8F3NO/c1-2-11-6-7-15(12(8-11)10-20)21-14-5-3-4-13(9-14)16(17,18)19/h1,3-9H
InChIKeyRSQXILSFYOQEAC-UHFFFAOYSA-N
MW287.24 g/mol
LogP4.35
Rot. Bonds2

About 5-ethynyl-2-[3-(trifluoromethyl)phenoxy]benzonitrile

5-ethynyl-2-[3-(trifluoromethyl)phenoxy]benzonitrile (PubChem CID 86697024) has the molecular formula C16H8F3NO and a molecular weight of 287.24 g/mol. Its IUPAC name is 5-ethynyl-2-[3-(trifluoromethyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name5-ethynyl-2-[3-(trifluoromethyl)phenoxy]benzonitrile
PubChem CID86697024
Molecular FormulaC16H8F3NO
Molecular Weight287.24 g/mol
Exact Mass287.06
IUPAC Name5-ethynyl-2-[3-(trifluoromethyl)phenoxy]benzonitrile
SMILESC#Cc1ccc(Oc2cccc(C(F)(F)F)c2)c(C#N)c1
InChIInChI=1S/C16H8F3NO/c1-2-11-6-7-15(12(8-11)10-20)21-14-5-3-4-13(9-14)16(17,18)19/h1,3-9H
InChIKeyRSQXILSFYOQEAC-UHFFFAOYSA-N
XLogP4.35
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 54.35
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

5-(2-iodoethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile
CID 67776593
3-[3-(trifluoromethyl)phenoxy]pyridine-4-carbonitrile
CID 114287868
7-oxabicyclo[2.2.1]hepta-1,3,5-triene;3-[3-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile
CID 19895084
5-bromo-2-(3-tert-butylphenoxy)benzonitrile
CID 114891014
2-chloro-6-[3-(trifluoromethyl)phenoxy]pyridine-4-carbonitrile
CID 83072753
3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carbonitrile
CID 80510221
3-cyano-N-(5-fluoro-2-pyridinyl)-4-[3-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 86292161
2-bromo-4-(3-tert-butylphenoxy)-3-fluorobenzonitrile
CID 107534322
(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-bis[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 59707631
5-[(2-chloro-5-methylpyrimidin-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile
CID 88532328
2-(2-hydroxyphenoxy)-5-(trifluoromethyl)benzonitrile
CID 12805692
2-[4-(dicyanomethylidene)-2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 89192169

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-[3-(trifluoromethyl)phenoxy]benzonitrile?
The IUPAC name of 5-ethynyl-2-[3-(trifluoromethyl)phenoxy]benzonitrile (CID 86697024) is 5-ethynyl-2-[3-(trifluoromethyl)phenoxy]benzonitrile.
What is the SMILES notation for 5-ethynyl-2-[3-(trifluoromethyl)phenoxy]benzonitrile?
The canonical SMILES for 5-ethynyl-2-[3-(trifluoromethyl)phenoxy]benzonitrile is C#Cc1ccc(Oc2cccc(C(F)(F)F)c2)c(C#N)c1.
What is the InChIKey of 5-ethynyl-2-[3-(trifluoromethyl)phenoxy]benzonitrile?
The InChIKey is RSQXILSFYOQEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F3NO/c1-2-11-6-7-15(12(8-11)10-20)21-14-5-3-4-13(9-14)16(17,18)19/h1,3-9H.
What are the key properties of 5-ethynyl-2-[3-(trifluoromethyl)phenoxy]benzonitrile?
5-ethynyl-2-[3-(trifluoromethyl)phenoxy]benzonitrile has a molecular weight of 287.24 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-[3-(trifluoromethyl)phenoxy]benzonitrile is sourced from PubChem (CID 86697024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).