1-[2-fluoro-5-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]ethanone

C16H12FNO — CID 155337361

IUPAC1-[2-fluoro-5-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]ethanone
SMILESCC(=O)c1cc(C#Cc2cccc(C)n2)ccc1F
InChIInChI=1S/C16H12FNO/c1-11-4-3-5-14(18-11)8-6-13-7-9-16(17)15(10-13)12(2)19/h3-5,7,9-10H,1-2H3
InChIKeyFOJCCQIUHKENAG-UHFFFAOYSA-N
MW253.28 g/mol
LogP3.13
Rot. Bonds1

About 1-[2-fluoro-5-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]ethanone

1-[2-fluoro-5-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]ethanone (PubChem CID 155337361) has the molecular formula C16H12FNO and a molecular weight of 253.28 g/mol. Its IUPAC name is 1-[2-fluoro-5-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-fluoro-5-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]ethanone
PubChem CID155337361
Molecular FormulaC16H12FNO
Molecular Weight253.28 g/mol
Exact Mass253.09
IUPAC Name1-[2-fluoro-5-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]ethanone
SMILESCC(=O)c1cc(C#Cc2cccc(C)n2)ccc1F
InChIInChI=1S/C16H12FNO/c1-11-4-3-5-14(18-11)8-6-13-7-9-16(17)15(10-13)12(2)19/h3-5,7,9-10H,1-2H3
InChIKeyFOJCCQIUHKENAG-UHFFFAOYSA-N
XLogP3.13
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-fluoro-5-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]ethanone?
The IUPAC name of 1-[2-fluoro-5-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]ethanone (CID 155337361) is 1-[2-fluoro-5-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-fluoro-5-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]ethanone?
The canonical SMILES for 1-[2-fluoro-5-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]ethanone is CC(=O)c1cc(C#Cc2cccc(C)n2)ccc1F.
What is the InChIKey of 1-[2-fluoro-5-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]ethanone?
The InChIKey is FOJCCQIUHKENAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO/c1-11-4-3-5-14(18-11)8-6-13-7-9-16(17)15(10-13)12(2)19/h3-5,7,9-10H,1-2H3.
What are the key properties of 1-[2-fluoro-5-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]ethanone?
1-[2-fluoro-5-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]ethanone has a molecular weight of 253.28 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]ethanone is sourced from PubChem (CID 155337361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).