3-[4-(ethoxymethoxy)-2-fluorophenyl]prop-2-yn-1-ol

C12H13FO3 — CID 65369091

IUPAC3-[4-(ethoxymethoxy)-2-fluorophenyl]prop-2-yn-1-ol
SMILESCCOCOc1ccc(C#CCO)c(F)c1
InChIInChI=1S/C12H13FO3/c1-2-15-9-16-11-6-5-10(4-3-7-14)12(13)8-11/h5-6,8,14H,2,7,9H2,1H3
InChIKeyKGTXFVQQFPIUSL-UHFFFAOYSA-N
MW224.23 g/mol
LogP1.54
Rot. Bonds4

About 3-[4-(ethoxymethoxy)-2-fluorophenyl]prop-2-yn-1-ol

3-[4-(ethoxymethoxy)-2-fluorophenyl]prop-2-yn-1-ol (PubChem CID 65369091) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is 3-[4-(ethoxymethoxy)-2-fluorophenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-(ethoxymethoxy)-2-fluorophenyl]prop-2-yn-1-ol
PubChem CID65369091
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Name3-[4-(ethoxymethoxy)-2-fluorophenyl]prop-2-yn-1-ol
SMILESCCOCOc1ccc(C#CCO)c(F)c1
InChIInChI=1S/C12H13FO3/c1-2-15-9-16-11-6-5-10(4-3-7-14)12(13)8-11/h5-6,8,14H,2,7,9H2,1H3
InChIKeyKGTXFVQQFPIUSL-UHFFFAOYSA-N
XLogP1.54
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[2-(diethylamino)ethoxy]-2-fluorophenyl]prop-2-yn-1-ol
CID 65202424
3-[4-(2-butoxyethoxy)-2-fluorophenyl]prop-2-yn-1-ol
CID 65203245
3-[4-(ethoxymethoxy)phenyl]prop-2-yn-1-ol
CID 65369709
3-[2-fluoro-4-(2-fluoroethoxy)phenyl]prop-2-yn-1-ol
CID 80695113
3-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-ol
CID 82914917
3-[2-fluoro-4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]prop-2-yn-1-ol
CID 114348433
3-[4-[(2,3-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-ol
CID 65202921
4-[4-(cyclopropylmethoxymethoxy)-2-fluorophenyl]but-3-yn-1-ol
CID 106930254
3-[4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]prop-2-yn-1-ol
CID 106728175
3-[2-fluoro-4-(methoxymethoxy)phenyl]prop-2-yne-1-thiol
CID 169487059
3-[2-(ethoxymethyl)-4-methoxyphenyl]prop-2-yn-1-ol
CID 65323748
3-[2-fluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 65202970

Frequently Asked Questions

What is the IUPAC name of 3-[4-(ethoxymethoxy)-2-fluorophenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-(ethoxymethoxy)-2-fluorophenyl]prop-2-yn-1-ol (CID 65369091) is 3-[4-(ethoxymethoxy)-2-fluorophenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-(ethoxymethoxy)-2-fluorophenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-(ethoxymethoxy)-2-fluorophenyl]prop-2-yn-1-ol is CCOCOc1ccc(C#CCO)c(F)c1.
What is the InChIKey of 3-[4-(ethoxymethoxy)-2-fluorophenyl]prop-2-yn-1-ol?
The InChIKey is KGTXFVQQFPIUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3/c1-2-15-9-16-11-6-5-10(4-3-7-14)12(13)8-11/h5-6,8,14H,2,7,9H2,1H3.
What are the key properties of 3-[4-(ethoxymethoxy)-2-fluorophenyl]prop-2-yn-1-ol?
3-[4-(ethoxymethoxy)-2-fluorophenyl]prop-2-yn-1-ol has a molecular weight of 224.23 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(ethoxymethoxy)-2-fluorophenyl]prop-2-yn-1-ol is sourced from PubChem (CID 65369091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).