4-ethynyl-2-fluoro-1-methylbenzene

C9H7F — CID 22112316

IUPAC4-ethynyl-2-fluoro-1-methylbenzene
SMILESC#Cc1ccc(C)c(F)c1
InChIInChI=1S/C9H7F/c1-3-8-5-4-7(2)9(10)6-8/h1,4-6H,2H3
InChIKeyJZWXECJEVNUTPL-UHFFFAOYSA-N
MW134.15 g/mol
LogP2.12
Rot. Bonds

About 4-ethynyl-2-fluoro-1-methylbenzene

4-ethynyl-2-fluoro-1-methylbenzene (PubChem CID 22112316) has the molecular formula C9H7F and a molecular weight of 134.15 g/mol. Its IUPAC name is 4-ethynyl-2-fluoro-1-methylbenzene.

Molecular Properties

Compound Name4-ethynyl-2-fluoro-1-methylbenzene
PubChem CID22112316
Molecular FormulaC9H7F
Molecular Weight134.15 g/mol
Exact Mass134.05
IUPAC Name4-ethynyl-2-fluoro-1-methylbenzene
SMILESC#Cc1ccc(C)c(F)c1
InChIInChI=1S/C9H7F/c1-3-8-5-4-7(2)9(10)6-8/h1,4-6H,2H3
InChIKeyJZWXECJEVNUTPL-UHFFFAOYSA-N
XLogP2.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.15
LogP ≤ 52.12
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 4-ethynyl-2-fluoro-1-methylbenzene?
The IUPAC name of 4-ethynyl-2-fluoro-1-methylbenzene (CID 22112316) is 4-ethynyl-2-fluoro-1-methylbenzene.
What is the SMILES notation for 4-ethynyl-2-fluoro-1-methylbenzene?
The canonical SMILES for 4-ethynyl-2-fluoro-1-methylbenzene is C#Cc1ccc(C)c(F)c1.
What is the InChIKey of 4-ethynyl-2-fluoro-1-methylbenzene?
The InChIKey is JZWXECJEVNUTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F/c1-3-8-5-4-7(2)9(10)6-8/h1,4-6H,2H3.
What are the key properties of 4-ethynyl-2-fluoro-1-methylbenzene?
4-ethynyl-2-fluoro-1-methylbenzene has a molecular weight of 134.15 g/mol, XLogP of 2.12, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-fluoro-1-methylbenzene is sourced from PubChem (CID 22112316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).