4-[3-(cyclohexylmethoxymethyl)-5-fluorophenyl]but-3-yn-1-ol

C18H23FO2 — CID 79699980

IUPAC4-[3-(cyclohexylmethoxymethyl)-5-fluorophenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cc(F)cc(COCC2CCCCC2)c1
InChIInChI=1S/C18H23FO2/c19-18-11-16(8-4-5-9-20)10-17(12-18)14-21-13-15-6-2-1-3-7-15/h10-12,15,20H,1-3,5-7,9,13-14H2
InChIKeyUFJXMGGVKPZYCJ-UHFFFAOYSA-N
MW290.38 g/mol
LogP3.66
Rot. Bonds5

About 4-[3-(cyclohexylmethoxymethyl)-5-fluorophenyl]but-3-yn-1-ol

4-[3-(cyclohexylmethoxymethyl)-5-fluorophenyl]but-3-yn-1-ol (PubChem CID 79699980) has the molecular formula C18H23FO2 and a molecular weight of 290.38 g/mol. Its IUPAC name is 4-[3-(cyclohexylmethoxymethyl)-5-fluorophenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-(cyclohexylmethoxymethyl)-5-fluorophenyl]but-3-yn-1-ol
PubChem CID79699980
Molecular FormulaC18H23FO2
Molecular Weight290.38 g/mol
Exact Mass290.17
IUPAC Name4-[3-(cyclohexylmethoxymethyl)-5-fluorophenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cc(F)cc(COCC2CCCCC2)c1
InChIInChI=1S/C18H23FO2/c19-18-11-16(8-4-5-9-20)10-17(12-18)14-21-13-15-6-2-1-3-7-15/h10-12,15,20H,1-3,5-7,9,13-14H2
InChIKeyUFJXMGGVKPZYCJ-UHFFFAOYSA-N
XLogP3.66
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 53.66
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-[3-(cyclohexylmethoxymethyl)-5-fluorophenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-(cyclohexylmethoxymethyl)-5-fluorophenyl]but-3-yn-1-ol (CID 79699980) is 4-[3-(cyclohexylmethoxymethyl)-5-fluorophenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-(cyclohexylmethoxymethyl)-5-fluorophenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-(cyclohexylmethoxymethyl)-5-fluorophenyl]but-3-yn-1-ol is OCCC#Cc1cc(F)cc(COCC2CCCCC2)c1.
What is the InChIKey of 4-[3-(cyclohexylmethoxymethyl)-5-fluorophenyl]but-3-yn-1-ol?
The InChIKey is UFJXMGGVKPZYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FO2/c19-18-11-16(8-4-5-9-20)10-17(12-18)14-21-13-15-6-2-1-3-7-15/h10-12,15,20H,1-3,5-7,9,13-14H2.
What are the key properties of 4-[3-(cyclohexylmethoxymethyl)-5-fluorophenyl]but-3-yn-1-ol?
4-[3-(cyclohexylmethoxymethyl)-5-fluorophenyl]but-3-yn-1-ol has a molecular weight of 290.38 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclohexylmethoxymethyl)-5-fluorophenyl]but-3-yn-1-ol is sourced from PubChem (CID 79699980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).