1,3-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene

C17H13F3 — CID 46934741

IUPAC1,3-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene
SMILESCc1cccc(C)c1C#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F3/c1-12-4-3-5-13(2)16(12)11-8-14-6-9-15(10-7-14)17(18,19)20/h3-7,9-10H,1-2H3
InChIKeyWHZJOPHUNKBYAH-UHFFFAOYSA-N
MW274.29 g/mol
LogP4.72
Rot. Bonds

About 1,3-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene

1,3-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene (PubChem CID 46934741) has the molecular formula C17H13F3 and a molecular weight of 274.29 g/mol. Its IUPAC name is 1,3-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1,3-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene
PubChem CID46934741
Molecular FormulaC17H13F3
Molecular Weight274.29 g/mol
Exact Mass274.10
IUPAC Name1,3-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene
SMILESCc1cccc(C)c1C#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F3/c1-12-4-3-5-13(2)16(12)11-8-14-6-9-15(10-7-14)17(18,19)20/h3-7,9-10H,1-2H3
InChIKeyWHZJOPHUNKBYAH-UHFFFAOYSA-N
XLogP4.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1,3-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene?
The IUPAC name of 1,3-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene (CID 46934741) is 1,3-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1,3-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1,3-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene is Cc1cccc(C)c1C#Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1,3-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene?
The InChIKey is WHZJOPHUNKBYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3/c1-12-4-3-5-13(2)16(12)11-8-14-6-9-15(10-7-14)17(18,19)20/h3-7,9-10H,1-2H3.
What are the key properties of 1,3-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene?
1,3-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene has a molecular weight of 274.29 g/mol, XLogP of 4.72, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 46934741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).