4-[4-(2-fluoroethoxy)-3-methylphenyl]but-3-yn-1-ol

C13H15FO2 — CID 80694952

IUPAC4-[4-(2-fluoroethoxy)-3-methylphenyl]but-3-yn-1-ol
SMILESCc1cc(C#CCCO)ccc1OCCF
InChIInChI=1S/C13H15FO2/c1-11-10-12(4-2-3-8-15)5-6-13(11)16-9-7-14/h5-6,10,15H,3,7-9H2,1H3
InChIKeyYNEKWELDGZKMTH-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.08
Rot. Bonds4

About 4-[4-(2-fluoroethoxy)-3-methylphenyl]but-3-yn-1-ol

4-[4-(2-fluoroethoxy)-3-methylphenyl]but-3-yn-1-ol (PubChem CID 80694952) has the molecular formula C13H15FO2 and a molecular weight of 222.26 g/mol. Its IUPAC name is 4-[4-(2-fluoroethoxy)-3-methylphenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-(2-fluoroethoxy)-3-methylphenyl]but-3-yn-1-ol
PubChem CID80694952
Molecular FormulaC13H15FO2
Molecular Weight222.26 g/mol
Exact Mass222.11
IUPAC Name4-[4-(2-fluoroethoxy)-3-methylphenyl]but-3-yn-1-ol
SMILESCc1cc(C#CCCO)ccc1OCCF
InChIInChI=1S/C13H15FO2/c1-11-10-12(4-2-3-8-15)5-6-13(11)16-9-7-14/h5-6,10,15H,3,7-9H2,1H3
InChIKeyYNEKWELDGZKMTH-UHFFFAOYSA-N
XLogP2.08
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.08
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-[4-(2-fluoroethoxy)-3-methylphenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-(2-fluoroethoxy)-3-methylphenyl]but-3-yn-1-ol (CID 80694952) is 4-[4-(2-fluoroethoxy)-3-methylphenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-(2-fluoroethoxy)-3-methylphenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-(2-fluoroethoxy)-3-methylphenyl]but-3-yn-1-ol is Cc1cc(C#CCCO)ccc1OCCF.
What is the InChIKey of 4-[4-(2-fluoroethoxy)-3-methylphenyl]but-3-yn-1-ol?
The InChIKey is YNEKWELDGZKMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO2/c1-11-10-12(4-2-3-8-15)5-6-13(11)16-9-7-14/h5-6,10,15H,3,7-9H2,1H3.
What are the key properties of 4-[4-(2-fluoroethoxy)-3-methylphenyl]but-3-yn-1-ol?
4-[4-(2-fluoroethoxy)-3-methylphenyl]but-3-yn-1-ol has a molecular weight of 222.26 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluoroethoxy)-3-methylphenyl]but-3-yn-1-ol is sourced from PubChem (CID 80694952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).