5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,2,3-trimethylbenzene

C18H17F — CID 20683361

IUPAC5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,2,3-trimethylbenzene
SMILESCc1ccc(C#Cc2cc(C)c(C)c(C)c2)c(F)c1
InChIInChI=1S/C18H17F/c1-12-5-7-17(18(19)9-12)8-6-16-10-13(2)15(4)14(3)11-16/h5,7,9-11H,1-4H3
InChIKeyXMMNYLKBZYEATQ-UHFFFAOYSA-N
MW252.33 g/mol
LogP4.46
Rot. Bonds

About 5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,2,3-trimethylbenzene

5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,2,3-trimethylbenzene (PubChem CID 20683361) has the molecular formula C18H17F and a molecular weight of 252.33 g/mol. Its IUPAC name is 5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,2,3-trimethylbenzene.

Molecular Properties

Compound Name5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,2,3-trimethylbenzene
PubChem CID20683361
Molecular FormulaC18H17F
Molecular Weight252.33 g/mol
Exact Mass252.13
IUPAC Name5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,2,3-trimethylbenzene
SMILESCc1ccc(C#Cc2cc(C)c(C)c(C)c2)c(F)c1
InChIInChI=1S/C18H17F/c1-12-5-7-17(18(19)9-12)8-6-16-10-13(2)15(4)14(3)11-16/h5,7,9-11H,1-4H3
InChIKeyXMMNYLKBZYEATQ-UHFFFAOYSA-N
XLogP4.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 54.46
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

5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,3-dimethyl-2-[2-(4-methylphenyl)ethynyl]benzene
CID 21360172
1-[2-[4-[2-(2,4-dimethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
CID 21359661
1-[2-(2-fluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359625
1-ethynyl-4-[2-(2-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene
CID 54001009
2-fluoro-1-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methylphenyl]ethynyl]-4-methylbenzene;1-[2-(2-fluoro-4-methylphenyl)ethynyl]-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene
CID 91546955
1-[2-(4-bromophenyl)ethynyl]-2-fluoro-4-methylbenzene
CID 22922848
2-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3,5-trimethylbenzene;1,3,5-trimethyl-2-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 91012737
1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
CID 22112182
2-[2-[3,5-difluoro-4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-methylbenzene
CID 21359869
1-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2-methoxy-4-methylbenzene
CID 21359662
1,3-difluoro-2-methyl-5-[2-[4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 21360221
6-[2-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858824

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,2,3-trimethylbenzene?
The IUPAC name of 5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,2,3-trimethylbenzene (CID 20683361) is 5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,2,3-trimethylbenzene.
What is the SMILES notation for 5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,2,3-trimethylbenzene?
The canonical SMILES for 5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,2,3-trimethylbenzene is Cc1ccc(C#Cc2cc(C)c(C)c(C)c2)c(F)c1.
What is the InChIKey of 5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,2,3-trimethylbenzene?
The InChIKey is XMMNYLKBZYEATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F/c1-12-5-7-17(18(19)9-12)8-6-16-10-13(2)15(4)14(3)11-16/h5,7,9-11H,1-4H3.
What are the key properties of 5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,2,3-trimethylbenzene?
5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,2,3-trimethylbenzene has a molecular weight of 252.33 g/mol, XLogP of 4.46, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,2,3-trimethylbenzene is sourced from PubChem (CID 20683361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).