1-ethynyl-4-[2-(2-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene

C18H13F — CID 54001009

IUPAC1-ethynyl-4-[2-(2-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene
SMILESC#Cc1ccc(C#Cc2ccc(C)cc2F)cc1C
InChIInChI=1S/C18H13F/c1-4-16-9-6-15(12-14(16)3)7-10-17-8-5-13(2)11-18(17)19/h1,5-6,8-9,11-12H,2-3H3
InChIKeyKLPNXMBWQVWVKD-UHFFFAOYSA-N
MW248.30 g/mol
LogP3.82
Rot. Bonds

About 1-ethynyl-4-[2-(2-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene

1-ethynyl-4-[2-(2-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene (PubChem CID 54001009) has the molecular formula C18H13F and a molecular weight of 248.30 g/mol. Its IUPAC name is 1-ethynyl-4-[2-(2-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene.

Molecular Properties

Compound Name1-ethynyl-4-[2-(2-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene
PubChem CID54001009
Molecular FormulaC18H13F
Molecular Weight248.30 g/mol
Exact Mass248.10
IUPAC Name1-ethynyl-4-[2-(2-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene
SMILESC#Cc1ccc(C#Cc2ccc(C)cc2F)cc1C
InChIInChI=1S/C18H13F/c1-4-16-9-6-15(12-14(16)3)7-10-17-8-5-13(2)11-18(17)19/h1,5-6,8-9,11-12H,2-3H3
InChIKeyKLPNXMBWQVWVKD-UHFFFAOYSA-N
XLogP3.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 53.82
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-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-[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
5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,2,3-trimethylbenzene
CID 20683361
5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,3-dimethyl-2-[2-(4-methylphenyl)ethynyl]benzene
CID 21360172
1-[2-(2-fluoro-4-methylphenyl)ethynyl]-5-methoxy-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359627
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-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2-methoxy-4-methylbenzene
CID 21359662
ethane;ethene;1-ethynyl-2-fluoro-4-methylbenzene
CID 145318075
1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
CID 22112182
1-ethynyl-4-[2-(4-methoxyphenyl)ethynyl]-2-methylbenzene
CID 141349431

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-4-[2-(2-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene?
The IUPAC name of 1-ethynyl-4-[2-(2-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene (CID 54001009) is 1-ethynyl-4-[2-(2-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene.
What is the SMILES notation for 1-ethynyl-4-[2-(2-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene?
The canonical SMILES for 1-ethynyl-4-[2-(2-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene is C#Cc1ccc(C#Cc2ccc(C)cc2F)cc1C.
What is the InChIKey of 1-ethynyl-4-[2-(2-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene?
The InChIKey is KLPNXMBWQVWVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F/c1-4-16-9-6-15(12-14(16)3)7-10-17-8-5-13(2)11-18(17)19/h1,5-6,8-9,11-12H,2-3H3.
What are the key properties of 1-ethynyl-4-[2-(2-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene?
1-ethynyl-4-[2-(2-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene has a molecular weight of 248.30 g/mol, XLogP of 3.82, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-[2-(2-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene is sourced from PubChem (CID 54001009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).