4-(2,4-difluoro-3-methoxyphenyl)but-3-yn-1-ol

C11H10F2O2 — CID 134582384

IUPAC4-(2,4-difluoro-3-methoxyphenyl)but-3-yn-1-ol
SMILESCOc1c(F)ccc(C#CCCO)c1F
InChIInChI=1S/C11H10F2O2/c1-15-11-9(12)6-5-8(10(11)13)4-2-3-7-14/h5-6,14H,3,7H2,1H3
InChIKeyOQYBOUMXQQJBEA-UHFFFAOYSA-N
MW212.19 g/mol
LogP1.71
Rot. Bonds2

About 4-(2,4-difluoro-3-methoxyphenyl)but-3-yn-1-ol

4-(2,4-difluoro-3-methoxyphenyl)but-3-yn-1-ol (PubChem CID 134582384) has the molecular formula C11H10F2O2 and a molecular weight of 212.19 g/mol. Its IUPAC name is 4-(2,4-difluoro-3-methoxyphenyl)but-3-yn-1-ol.

Molecular Properties

Compound Name4-(2,4-difluoro-3-methoxyphenyl)but-3-yn-1-ol
PubChem CID134582384
Molecular FormulaC11H10F2O2
Molecular Weight212.19 g/mol
Exact Mass212.06
IUPAC Name4-(2,4-difluoro-3-methoxyphenyl)but-3-yn-1-ol
SMILESCOc1c(F)ccc(C#CCCO)c1F
InChIInChI=1S/C11H10F2O2/c1-15-11-9(12)6-5-8(10(11)13)4-2-3-7-14/h5-6,14H,3,7H2,1H3
InChIKeyOQYBOUMXQQJBEA-UHFFFAOYSA-N
XLogP1.71
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.19
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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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluoro-3-methoxyphenyl)but-3-yn-1-ol?
The IUPAC name of 4-(2,4-difluoro-3-methoxyphenyl)but-3-yn-1-ol (CID 134582384) is 4-(2,4-difluoro-3-methoxyphenyl)but-3-yn-1-ol.
What is the SMILES notation for 4-(2,4-difluoro-3-methoxyphenyl)but-3-yn-1-ol?
The canonical SMILES for 4-(2,4-difluoro-3-methoxyphenyl)but-3-yn-1-ol is COc1c(F)ccc(C#CCCO)c1F.
What is the InChIKey of 4-(2,4-difluoro-3-methoxyphenyl)but-3-yn-1-ol?
The InChIKey is OQYBOUMXQQJBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O2/c1-15-11-9(12)6-5-8(10(11)13)4-2-3-7-14/h5-6,14H,3,7H2,1H3.
What are the key properties of 4-(2,4-difluoro-3-methoxyphenyl)but-3-yn-1-ol?
4-(2,4-difluoro-3-methoxyphenyl)but-3-yn-1-ol has a molecular weight of 212.19 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluoro-3-methoxyphenyl)but-3-yn-1-ol is sourced from PubChem (CID 134582384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).