3-[3-(ethoxymethyl)-5-fluorophenyl]prop-2-yn-1-ol

C12H13FO2 — CID 79709894

IUPAC3-[3-(ethoxymethyl)-5-fluorophenyl]prop-2-yn-1-ol
SMILESCCOCc1cc(F)cc(C#CCO)c1
InChIInChI=1S/C12H13FO2/c1-2-15-9-11-6-10(4-3-5-14)7-12(13)8-11/h6-8,14H,2,5,9H2,1H3
InChIKeyLMVGZRUYWAKCNC-UHFFFAOYSA-N
MW208.23 g/mol
LogP1.71
Rot. Bonds3

About 3-[3-(ethoxymethyl)-5-fluorophenyl]prop-2-yn-1-ol

3-[3-(ethoxymethyl)-5-fluorophenyl]prop-2-yn-1-ol (PubChem CID 79709894) has the molecular formula C12H13FO2 and a molecular weight of 208.23 g/mol. Its IUPAC name is 3-[3-(ethoxymethyl)-5-fluorophenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-(ethoxymethyl)-5-fluorophenyl]prop-2-yn-1-ol
PubChem CID79709894
Molecular FormulaC12H13FO2
Molecular Weight208.23 g/mol
Exact Mass208.09
IUPAC Name3-[3-(ethoxymethyl)-5-fluorophenyl]prop-2-yn-1-ol
SMILESCCOCc1cc(F)cc(C#CCO)c1
InChIInChI=1S/C12H13FO2/c1-2-15-9-11-6-10(4-3-5-14)7-12(13)8-11/h6-8,14H,2,5,9H2,1H3
InChIKeyLMVGZRUYWAKCNC-UHFFFAOYSA-N
XLogP1.71
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-fluoro-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]prop-2-yn-1-ol
CID 115942443
3-[3-(2-ethoxyethoxy)-5-fluorophenyl]prop-2-yn-1-ol
CID 81326046
3-[3-[(4,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 114341902
4-[3-fluoro-5-(3-methoxypropoxymethyl)phenyl]but-3-yn-1-ol
CID 79710939
4-[3-fluoro-5-(phenylmethoxymethyl)phenyl]but-3-yn-1-ol
CID 79699501
3-[3-fluoro-5-[[2-hydroxyethyl(propyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 79709931
3-[3-fluoro-5-[(3-methylcyclohexyl)oxymethyl]phenyl]prop-2-yn-1-ol
CID 79710418
3-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]prop-2-yn-1-ol
CID 79710905
4-[3-(butan-2-yloxymethyl)-5-fluorophenyl]but-3-yn-1-ol
CID 79710714
3-[3-[[cyclopropyl(ethyl)amino]methyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 79710746
1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-2-ol
CID 79710757
1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]-2-methylpropan-2-ol
CID 79710028

Frequently Asked Questions

What is the IUPAC name of 3-[3-(ethoxymethyl)-5-fluorophenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-(ethoxymethyl)-5-fluorophenyl]prop-2-yn-1-ol (CID 79709894) is 3-[3-(ethoxymethyl)-5-fluorophenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-(ethoxymethyl)-5-fluorophenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-(ethoxymethyl)-5-fluorophenyl]prop-2-yn-1-ol is CCOCc1cc(F)cc(C#CCO)c1.
What is the InChIKey of 3-[3-(ethoxymethyl)-5-fluorophenyl]prop-2-yn-1-ol?
The InChIKey is LMVGZRUYWAKCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO2/c1-2-15-9-11-6-10(4-3-5-14)7-12(13)8-11/h6-8,14H,2,5,9H2,1H3.
What are the key properties of 3-[3-(ethoxymethyl)-5-fluorophenyl]prop-2-yn-1-ol?
3-[3-(ethoxymethyl)-5-fluorophenyl]prop-2-yn-1-ol has a molecular weight of 208.23 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(ethoxymethyl)-5-fluorophenyl]prop-2-yn-1-ol is sourced from PubChem (CID 79709894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).