4-[2-(2,2-difluoroethoxymethyl)phenyl]but-3-yn-1-ol

C13H14F2O2 — CID 82006810

IUPAC4-[2-(2,2-difluoroethoxymethyl)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1ccccc1COCC(F)F
InChIInChI=1S/C13H14F2O2/c14-13(15)10-17-9-12-7-2-1-5-11(12)6-3-4-8-16/h1-2,5,7,13,16H,4,8-10H2
InChIKeyHREHLTGWPSORPR-UHFFFAOYSA-N
MW240.25 g/mol
LogP2.20
Rot. Bonds5

About 4-[2-(2,2-difluoroethoxymethyl)phenyl]but-3-yn-1-ol

4-[2-(2,2-difluoroethoxymethyl)phenyl]but-3-yn-1-ol (PubChem CID 82006810) has the molecular formula C13H14F2O2 and a molecular weight of 240.25 g/mol. Its IUPAC name is 4-[2-(2,2-difluoroethoxymethyl)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[2-(2,2-difluoroethoxymethyl)phenyl]but-3-yn-1-ol
PubChem CID82006810
Molecular FormulaC13H14F2O2
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name4-[2-(2,2-difluoroethoxymethyl)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1ccccc1COCC(F)F
InChIInChI=1S/C13H14F2O2/c14-13(15)10-17-9-12-7-2-1-5-11(12)6-3-4-8-16/h1-2,5,7,13,16H,4,8-10H2
InChIKeyHREHLTGWPSORPR-UHFFFAOYSA-N
XLogP2.20
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 52.20
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

4-[5-(2,2-difluoroethoxymethyl)-2-fluorophenyl]but-3-yn-1-ol
CID 82006210
4-[2-(2-cyclobutylethoxymethyl)phenyl]but-3-yn-1-ol
CID 106203848
4-(2-ethylphenyl)but-3-yn-1-ol
CID 130165779
3-[2-(2,2-difluoroethoxymethyl)-5-fluorophenyl]prop-2-yn-1-ol
CID 82007412
4-[2-(cyclopentyloxymethyl)phenyl]but-3-yn-1-ol
CID 54969805
4-[2-[(2,3-difluorophenoxy)methyl]phenyl]but-3-yn-1-ol
CID 63037486
3-[2-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-ol
CID 106448614
4-[4-methoxy-2-(2-methylpropoxymethyl)phenyl]but-3-yn-1-ol
CID 65323850
[2-(2,2-difluoroethoxymethyl)phenyl]methanamine
CID 82005242
3-[2-(2-propan-2-yloxyethoxymethyl)phenyl]prop-2-yn-1-ol
CID 54974909
4-[4-(2,2-difluoroethoxy)-2-fluorophenyl]but-3-yn-1-ol
CID 65203248
4-[2-[[2-methoxyethyl(propan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
CID 82960795

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-difluoroethoxymethyl)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[2-(2,2-difluoroethoxymethyl)phenyl]but-3-yn-1-ol (CID 82006810) is 4-[2-(2,2-difluoroethoxymethyl)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[2-(2,2-difluoroethoxymethyl)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[2-(2,2-difluoroethoxymethyl)phenyl]but-3-yn-1-ol is OCCC#Cc1ccccc1COCC(F)F.
What is the InChIKey of 4-[2-(2,2-difluoroethoxymethyl)phenyl]but-3-yn-1-ol?
The InChIKey is HREHLTGWPSORPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O2/c14-13(15)10-17-9-12-7-2-1-5-11(12)6-3-4-8-16/h1-2,5,7,13,16H,4,8-10H2.
What are the key properties of 4-[2-(2,2-difluoroethoxymethyl)phenyl]but-3-yn-1-ol?
4-[2-(2,2-difluoroethoxymethyl)phenyl]but-3-yn-1-ol has a molecular weight of 240.25 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-difluoroethoxymethyl)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 82006810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).