5-ethynyl-1,3-difluoro-2-[2-(3,4,5-trimethylphenyl)ethynyl]benzene

C19H14F2 — CID 54027024

IUPAC5-ethynyl-1,3-difluoro-2-[2-(3,4,5-trimethylphenyl)ethynyl]benzene
SMILESC#Cc1cc(F)c(C#Cc2cc(C)c(C)c(C)c2)c(F)c1
InChIInChI=1S/C19H14F2/c1-5-15-10-18(20)17(19(21)11-15)7-6-16-8-12(2)14(4)13(3)9-16/h1,8-11H,2-4H3
InChIKeyLCXJWCDOZORRDO-UHFFFAOYSA-N
MW280.32 g/mol
LogP4.27
Rot. Bonds

About 5-ethynyl-1,3-difluoro-2-[2-(3,4,5-trimethylphenyl)ethynyl]benzene

5-ethynyl-1,3-difluoro-2-[2-(3,4,5-trimethylphenyl)ethynyl]benzene (PubChem CID 54027024) has the molecular formula C19H14F2 and a molecular weight of 280.32 g/mol. Its IUPAC name is 5-ethynyl-1,3-difluoro-2-[2-(3,4,5-trimethylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name5-ethynyl-1,3-difluoro-2-[2-(3,4,5-trimethylphenyl)ethynyl]benzene
PubChem CID54027024
Molecular FormulaC19H14F2
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name5-ethynyl-1,3-difluoro-2-[2-(3,4,5-trimethylphenyl)ethynyl]benzene
SMILESC#Cc1cc(F)c(C#Cc2cc(C)c(C)c(C)c2)c(F)c1
InChIInChI=1S/C19H14F2/c1-5-15-10-18(20)17(19(21)11-15)7-6-16-8-12(2)14(4)13(3)9-16/h1,8-11H,2-4H3
InChIKeyLCXJWCDOZORRDO-UHFFFAOYSA-N
XLogP4.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[3,5-difluoro-4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-methylbenzene
CID 21359869
1,3-difluoro-2-methyl-5-[2-[4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 21360221
1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(3,4,5-trimethylphenyl)ethynyl]benzene
CID 20683357
5-ethynyl-1,2-dimethyl-3-methylsulfanylbenzene
CID 20826215
4-ethynyl-2-fluoro-1-methylbenzene
CID 22112316
5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,2,3-trimethylbenzene
CID 20683361
6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857546
2-chloro-5-ethynyl-1,3-difluorobenzene
CID 139677428
2-ethynyl-1,3,4-trifluoro-5-methylbenzene
CID 53249704
2-ethynyl-1-fluoro-3,5-dimethylbenzene
CID 106882406
2-[2-[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139858937
1,3-difluoro-5-methyl-2-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene;2-fluoro-1-methyl-4-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 91320701

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-1,3-difluoro-2-[2-(3,4,5-trimethylphenyl)ethynyl]benzene?
The IUPAC name of 5-ethynyl-1,3-difluoro-2-[2-(3,4,5-trimethylphenyl)ethynyl]benzene (CID 54027024) is 5-ethynyl-1,3-difluoro-2-[2-(3,4,5-trimethylphenyl)ethynyl]benzene.
What is the SMILES notation for 5-ethynyl-1,3-difluoro-2-[2-(3,4,5-trimethylphenyl)ethynyl]benzene?
The canonical SMILES for 5-ethynyl-1,3-difluoro-2-[2-(3,4,5-trimethylphenyl)ethynyl]benzene is C#Cc1cc(F)c(C#Cc2cc(C)c(C)c(C)c2)c(F)c1.
What is the InChIKey of 5-ethynyl-1,3-difluoro-2-[2-(3,4,5-trimethylphenyl)ethynyl]benzene?
The InChIKey is LCXJWCDOZORRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2/c1-5-15-10-18(20)17(19(21)11-15)7-6-16-8-12(2)14(4)13(3)9-16/h1,8-11H,2-4H3.
What are the key properties of 5-ethynyl-1,3-difluoro-2-[2-(3,4,5-trimethylphenyl)ethynyl]benzene?
5-ethynyl-1,3-difluoro-2-[2-(3,4,5-trimethylphenyl)ethynyl]benzene has a molecular weight of 280.32 g/mol, XLogP of 4.27, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-1,3-difluoro-2-[2-(3,4,5-trimethylphenyl)ethynyl]benzene is sourced from PubChem (CID 54027024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).