4-[5-(2,2-difluoroethoxymethyl)-2-fluorophenyl]but-3-yn-1-ol

C13H13F3O2 — CID 82006210

IUPAC4-[5-(2,2-difluoroethoxymethyl)-2-fluorophenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cc(COCC(F)F)ccc1F
InChIInChI=1S/C13H13F3O2/c14-12-5-4-10(8-18-9-13(15)16)7-11(12)3-1-2-6-17/h4-5,7,13,17H,2,6,8-9H2
InChIKeyCZPQRSOWMHXDQF-UHFFFAOYSA-N
MW258.24 g/mol
LogP2.34
Rot. Bonds5

About 4-[5-(2,2-difluoroethoxymethyl)-2-fluorophenyl]but-3-yn-1-ol

4-[5-(2,2-difluoroethoxymethyl)-2-fluorophenyl]but-3-yn-1-ol (PubChem CID 82006210) has the molecular formula C13H13F3O2 and a molecular weight of 258.24 g/mol. Its IUPAC name is 4-[5-(2,2-difluoroethoxymethyl)-2-fluorophenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[5-(2,2-difluoroethoxymethyl)-2-fluorophenyl]but-3-yn-1-ol
PubChem CID82006210
Molecular FormulaC13H13F3O2
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Name4-[5-(2,2-difluoroethoxymethyl)-2-fluorophenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cc(COCC(F)F)ccc1F
InChIInChI=1S/C13H13F3O2/c14-12-5-4-10(8-18-9-13(15)16)7-11(12)3-1-2-6-17/h4-5,7,13,17H,2,6,8-9H2
InChIKeyCZPQRSOWMHXDQF-UHFFFAOYSA-N
XLogP2.34
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[5-(2,2-difluoroethoxymethyl)-2-fluorophenyl]but-3-yn-1-ol?
The IUPAC name of 4-[5-(2,2-difluoroethoxymethyl)-2-fluorophenyl]but-3-yn-1-ol (CID 82006210) is 4-[5-(2,2-difluoroethoxymethyl)-2-fluorophenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[5-(2,2-difluoroethoxymethyl)-2-fluorophenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[5-(2,2-difluoroethoxymethyl)-2-fluorophenyl]but-3-yn-1-ol is OCCC#Cc1cc(COCC(F)F)ccc1F.
What is the InChIKey of 4-[5-(2,2-difluoroethoxymethyl)-2-fluorophenyl]but-3-yn-1-ol?
The InChIKey is CZPQRSOWMHXDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O2/c14-12-5-4-10(8-18-9-13(15)16)7-11(12)3-1-2-6-17/h4-5,7,13,17H,2,6,8-9H2.
What are the key properties of 4-[5-(2,2-difluoroethoxymethyl)-2-fluorophenyl]but-3-yn-1-ol?
4-[5-(2,2-difluoroethoxymethyl)-2-fluorophenyl]but-3-yn-1-ol has a molecular weight of 258.24 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,2-difluoroethoxymethyl)-2-fluorophenyl]but-3-yn-1-ol is sourced from PubChem (CID 82006210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).