1-[2-(4-fluorophenoxy)phenyl]hex-1-yn-3-ol

C18H17FO2 — CID 21322388

IUPAC1-[2-(4-fluorophenoxy)phenyl]hex-1-yn-3-ol
SMILESCCCC(O)C#Cc1ccccc1Oc1ccc(F)cc1
InChIInChI=1S/C18H17FO2/c1-2-5-16(20)11-8-14-6-3-4-7-18(14)21-17-12-9-15(19)10-13-17/h3-4,6-7,9-10,12-13,16,20H,2,5H2,1H3
InChIKeyNCORUWDRMRTNJI-UHFFFAOYSA-N
MW284.33 g/mol
LogP4.13
Rot. Bonds4

About 1-[2-(4-fluorophenoxy)phenyl]hex-1-yn-3-ol

1-[2-(4-fluorophenoxy)phenyl]hex-1-yn-3-ol (PubChem CID 21322388) has the molecular formula C18H17FO2 and a molecular weight of 284.33 g/mol. Its IUPAC name is 1-[2-(4-fluorophenoxy)phenyl]hex-1-yn-3-ol.

Molecular Properties

Compound Name1-[2-(4-fluorophenoxy)phenyl]hex-1-yn-3-ol
PubChem CID21322388
Molecular FormulaC18H17FO2
Molecular Weight284.33 g/mol
Exact Mass284.12
IUPAC Name1-[2-(4-fluorophenoxy)phenyl]hex-1-yn-3-ol
SMILESCCCC(O)C#Cc1ccccc1Oc1ccc(F)cc1
InChIInChI=1S/C18H17FO2/c1-2-5-16(20)11-8-14-6-3-4-7-18(14)21-17-12-9-15(19)10-13-17/h3-4,6-7,9-10,12-13,16,20H,2,5H2,1H3
InChIKeyNCORUWDRMRTNJI-UHFFFAOYSA-N
XLogP4.13
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 54.13
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 1-[2-(4-fluorophenoxy)phenyl]hex-1-yn-3-ol?
The IUPAC name of 1-[2-(4-fluorophenoxy)phenyl]hex-1-yn-3-ol (CID 21322388) is 1-[2-(4-fluorophenoxy)phenyl]hex-1-yn-3-ol.
What is the SMILES notation for 1-[2-(4-fluorophenoxy)phenyl]hex-1-yn-3-ol?
The canonical SMILES for 1-[2-(4-fluorophenoxy)phenyl]hex-1-yn-3-ol is CCCC(O)C#Cc1ccccc1Oc1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenoxy)phenyl]hex-1-yn-3-ol?
The InChIKey is NCORUWDRMRTNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO2/c1-2-5-16(20)11-8-14-6-3-4-7-18(14)21-17-12-9-15(19)10-13-17/h3-4,6-7,9-10,12-13,16,20H,2,5H2,1H3.
What are the key properties of 1-[2-(4-fluorophenoxy)phenyl]hex-1-yn-3-ol?
1-[2-(4-fluorophenoxy)phenyl]hex-1-yn-3-ol has a molecular weight of 284.33 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenoxy)phenyl]hex-1-yn-3-ol is sourced from PubChem (CID 21322388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).