3-(4-cycloheptyloxy-2-fluorophenyl)prop-2-yn-1-ol

C16H19FO2 — CID 82922940

IUPAC3-(4-cycloheptyloxy-2-fluorophenyl)prop-2-yn-1-ol
SMILESOCC#Cc1ccc(OC2CCCCCC2)cc1F
InChIInChI=1S/C16H19FO2/c17-16-12-15(10-9-13(16)6-5-11-18)19-14-7-3-1-2-4-8-14/h9-10,12,14,18H,1-4,7-8,11H2
InChIKeyBFIDZJVFENBATQ-UHFFFAOYSA-N
MW262.32 g/mol
LogP3.27
Rot. Bonds2

About 3-(4-cycloheptyloxy-2-fluorophenyl)prop-2-yn-1-ol

3-(4-cycloheptyloxy-2-fluorophenyl)prop-2-yn-1-ol (PubChem CID 82922940) has the molecular formula C16H19FO2 and a molecular weight of 262.32 g/mol. Its IUPAC name is 3-(4-cycloheptyloxy-2-fluorophenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-(4-cycloheptyloxy-2-fluorophenyl)prop-2-yn-1-ol
PubChem CID82922940
Molecular FormulaC16H19FO2
Molecular Weight262.32 g/mol
Exact Mass262.14
IUPAC Name3-(4-cycloheptyloxy-2-fluorophenyl)prop-2-yn-1-ol
SMILESOCC#Cc1ccc(OC2CCCCCC2)cc1F
InChIInChI=1S/C16H19FO2/c17-16-12-15(10-9-13(16)6-5-11-18)19-14-7-3-1-2-4-8-14/h9-10,12,14,18H,1-4,7-8,11H2
InChIKeyBFIDZJVFENBATQ-UHFFFAOYSA-N
XLogP3.27
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(4-cycloheptyloxy-2-fluorophenyl)prop-2-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-cycloheptyloxy-2-fluorophenyl)prop-2-yn-1-ol?
The IUPAC name of 3-(4-cycloheptyloxy-2-fluorophenyl)prop-2-yn-1-ol (CID 82922940) is 3-(4-cycloheptyloxy-2-fluorophenyl)prop-2-yn-1-ol.
What is the SMILES notation for 3-(4-cycloheptyloxy-2-fluorophenyl)prop-2-yn-1-ol?
The canonical SMILES for 3-(4-cycloheptyloxy-2-fluorophenyl)prop-2-yn-1-ol is OCC#Cc1ccc(OC2CCCCCC2)cc1F.
What is the InChIKey of 3-(4-cycloheptyloxy-2-fluorophenyl)prop-2-yn-1-ol?
The InChIKey is BFIDZJVFENBATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO2/c17-16-12-15(10-9-13(16)6-5-11-18)19-14-7-3-1-2-4-8-14/h9-10,12,14,18H,1-4,7-8,11H2.
What are the key properties of 3-(4-cycloheptyloxy-2-fluorophenyl)prop-2-yn-1-ol?
3-(4-cycloheptyloxy-2-fluorophenyl)prop-2-yn-1-ol has a molecular weight of 262.32 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cycloheptyloxy-2-fluorophenyl)prop-2-yn-1-ol is sourced from PubChem (CID 82922940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).