1-ethynyl-4-fluoro-2-(methoxymethyl)benzene

C10H9FO — CID 143664546

IUPAC1-ethynyl-4-fluoro-2-(methoxymethyl)benzene
SMILESC#Cc1ccc(F)cc1COC
InChIInChI=1S/C10H9FO/c1-3-8-4-5-10(11)6-9(8)7-12-2/h1,4-6H,7H2,2H3
InChIKeyHTMXONDBFKOBCO-UHFFFAOYSA-N
MW164.18 g/mol
LogP1.95
Rot. Bonds2

About 1-ethynyl-4-fluoro-2-(methoxymethyl)benzene

1-ethynyl-4-fluoro-2-(methoxymethyl)benzene (PubChem CID 143664546) has the molecular formula C10H9FO and a molecular weight of 164.18 g/mol. Its IUPAC name is 1-ethynyl-4-fluoro-2-(methoxymethyl)benzene.

Molecular Properties

Compound Name1-ethynyl-4-fluoro-2-(methoxymethyl)benzene
PubChem CID143664546
Molecular FormulaC10H9FO
Molecular Weight164.18 g/mol
Exact Mass164.06
IUPAC Name1-ethynyl-4-fluoro-2-(methoxymethyl)benzene
SMILESC#Cc1ccc(F)cc1COC
InChIInChI=1S/C10H9FO/c1-3-8-4-5-10(11)6-9(8)7-12-2/h1,4-6H,7H2,2H3
InChIKeyHTMXONDBFKOBCO-UHFFFAOYSA-N
XLogP1.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-ethynyl-4-fluoro-2-(methoxymethyl)benzene?
The IUPAC name of 1-ethynyl-4-fluoro-2-(methoxymethyl)benzene (CID 143664546) is 1-ethynyl-4-fluoro-2-(methoxymethyl)benzene.
What is the SMILES notation for 1-ethynyl-4-fluoro-2-(methoxymethyl)benzene?
The canonical SMILES for 1-ethynyl-4-fluoro-2-(methoxymethyl)benzene is C#Cc1ccc(F)cc1COC.
What is the InChIKey of 1-ethynyl-4-fluoro-2-(methoxymethyl)benzene?
The InChIKey is HTMXONDBFKOBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO/c1-3-8-4-5-10(11)6-9(8)7-12-2/h1,4-6H,7H2,2H3.
What are the key properties of 1-ethynyl-4-fluoro-2-(methoxymethyl)benzene?
1-ethynyl-4-fluoro-2-(methoxymethyl)benzene has a molecular weight of 164.18 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-fluoro-2-(methoxymethyl)benzene is sourced from PubChem (CID 143664546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).