1-(methoxymethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene

C17H13F3O2 — CID 162539487

IUPAC1-(methoxymethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene
SMILESCOCOc1ccccc1C#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F3O2/c1-21-12-22-16-5-3-2-4-14(16)9-6-13-7-10-15(11-8-13)17(18,19)20/h2-5,7-8,10-11H,12H2,1H3
InChIKeyGQFAJRBNDJEPTJ-UHFFFAOYSA-N
MW306.28 g/mol
LogP4.09
Rot. Bonds3

About 1-(methoxymethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene

1-(methoxymethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene (PubChem CID 162539487) has the molecular formula C17H13F3O2 and a molecular weight of 306.28 g/mol. Its IUPAC name is 1-(methoxymethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-(methoxymethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene
PubChem CID162539487
Molecular FormulaC17H13F3O2
Molecular Weight306.28 g/mol
Exact Mass306.09
IUPAC Name1-(methoxymethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene
SMILESCOCOc1ccccc1C#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F3O2/c1-21-12-22-16-5-3-2-4-14(16)9-6-13-7-10-15(11-8-13)17(18,19)20/h2-5,7-8,10-11H,12H2,1H3
InChIKeyGQFAJRBNDJEPTJ-UHFFFAOYSA-N
XLogP4.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(methoxymethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene?
The IUPAC name of 1-(methoxymethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene (CID 162539487) is 1-(methoxymethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1-(methoxymethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1-(methoxymethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene is COCOc1ccccc1C#Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(methoxymethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene?
The InChIKey is GQFAJRBNDJEPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3O2/c1-21-12-22-16-5-3-2-4-14(16)9-6-13-7-10-15(11-8-13)17(18,19)20/h2-5,7-8,10-11H,12H2,1H3.
What are the key properties of 1-(methoxymethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene?
1-(methoxymethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene has a molecular weight of 306.28 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxymethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 162539487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).