4-ethynyl-1-methoxy-2-[4-(trifluoromethoxy)phenyl]benzene

C16H11F3O2 — CID 172879728

IUPAC4-ethynyl-1-methoxy-2-[4-(trifluoromethoxy)phenyl]benzene
SMILESC#Cc1ccc(OC)c(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C16H11F3O2/c1-3-11-4-9-15(20-2)14(10-11)12-5-7-13(8-6-12)21-16(17,18)19/h1,4-10H,2H3
InChIKeyPAQQTFTZWZSFKD-UHFFFAOYSA-N
MW292.26 g/mol
LogP4.24
Rot. Bonds3

About 4-ethynyl-1-methoxy-2-[4-(trifluoromethoxy)phenyl]benzene

4-ethynyl-1-methoxy-2-[4-(trifluoromethoxy)phenyl]benzene (PubChem CID 172879728) has the molecular formula C16H11F3O2 and a molecular weight of 292.26 g/mol. Its IUPAC name is 4-ethynyl-1-methoxy-2-[4-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name4-ethynyl-1-methoxy-2-[4-(trifluoromethoxy)phenyl]benzene
PubChem CID172879728
Molecular FormulaC16H11F3O2
Molecular Weight292.26 g/mol
Exact Mass292.07
IUPAC Name4-ethynyl-1-methoxy-2-[4-(trifluoromethoxy)phenyl]benzene
SMILESC#Cc1ccc(OC)c(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C16H11F3O2/c1-3-11-4-9-15(20-2)14(10-11)12-5-7-13(8-6-12)21-16(17,18)19/h1,4-10H,2H3
InChIKeyPAQQTFTZWZSFKD-UHFFFAOYSA-N
XLogP4.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 54.24
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 4-ethynyl-1-methoxy-2-[4-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 4-ethynyl-1-methoxy-2-[4-(trifluoromethoxy)phenyl]benzene (CID 172879728) is 4-ethynyl-1-methoxy-2-[4-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 4-ethynyl-1-methoxy-2-[4-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 4-ethynyl-1-methoxy-2-[4-(trifluoromethoxy)phenyl]benzene is C#Cc1ccc(OC)c(-c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 4-ethynyl-1-methoxy-2-[4-(trifluoromethoxy)phenyl]benzene?
The InChIKey is PAQQTFTZWZSFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3O2/c1-3-11-4-9-15(20-2)14(10-11)12-5-7-13(8-6-12)21-16(17,18)19/h1,4-10H,2H3.
What are the key properties of 4-ethynyl-1-methoxy-2-[4-(trifluoromethoxy)phenyl]benzene?
4-ethynyl-1-methoxy-2-[4-(trifluoromethoxy)phenyl]benzene has a molecular weight of 292.26 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-methoxy-2-[4-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 172879728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).