1-[2-(4-ethynylphenyl)ethynyl]-3,5-bis(trifluoromethyl)benzene

C18H8F6 — CID 162536309

IUPAC1-[2-(4-ethynylphenyl)ethynyl]-3,5-bis(trifluoromethyl)benzene
SMILESC#Cc1ccc(C#Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H8F6/c1-2-12-3-5-13(6-4-12)7-8-14-9-15(17(19,20)21)11-16(10-14)18(22,23)24/h1,3-6,9-11H
InChIKeyKJOJAABZUILRCF-UHFFFAOYSA-N
MW338.25 g/mol
LogP5.11
Rot. Bonds

About 1-[2-(4-ethynylphenyl)ethynyl]-3,5-bis(trifluoromethyl)benzene

1-[2-(4-ethynylphenyl)ethynyl]-3,5-bis(trifluoromethyl)benzene (PubChem CID 162536309) has the molecular formula C18H8F6 and a molecular weight of 338.25 g/mol. Its IUPAC name is 1-[2-(4-ethynylphenyl)ethynyl]-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[2-(4-ethynylphenyl)ethynyl]-3,5-bis(trifluoromethyl)benzene
PubChem CID162536309
Molecular FormulaC18H8F6
Molecular Weight338.25 g/mol
Exact Mass338.05
IUPAC Name1-[2-(4-ethynylphenyl)ethynyl]-3,5-bis(trifluoromethyl)benzene
SMILESC#Cc1ccc(C#Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H8F6/c1-2-12-3-5-13(6-4-12)7-8-14-9-15(17(19,20)21)11-16(10-14)18(22,23)24/h1,3-6,9-11H
InChIKeyKJOJAABZUILRCF-UHFFFAOYSA-N
XLogP5.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.25
LogP ≤ 55.11
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-[2-(4-ethynylphenyl)ethynyl]-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-[2-(4-ethynylphenyl)ethynyl]-3,5-bis(trifluoromethyl)benzene (CID 162536309) is 1-[2-(4-ethynylphenyl)ethynyl]-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-[2-(4-ethynylphenyl)ethynyl]-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-[2-(4-ethynylphenyl)ethynyl]-3,5-bis(trifluoromethyl)benzene is C#Cc1ccc(C#Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[2-(4-ethynylphenyl)ethynyl]-3,5-bis(trifluoromethyl)benzene?
The InChIKey is KJOJAABZUILRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F6/c1-2-12-3-5-13(6-4-12)7-8-14-9-15(17(19,20)21)11-16(10-14)18(22,23)24/h1,3-6,9-11H.
What are the key properties of 1-[2-(4-ethynylphenyl)ethynyl]-3,5-bis(trifluoromethyl)benzene?
1-[2-(4-ethynylphenyl)ethynyl]-3,5-bis(trifluoromethyl)benzene has a molecular weight of 338.25 g/mol, XLogP of 5.11, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethynylphenyl)ethynyl]-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 162536309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).