3-[3-[(2,5-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol

C17H22FNO — CID 79709955

IUPAC3-[3-[(2,5-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol
SMILESCC1CCC(C)N(Cc2cc(F)cc(C#CCO)c2)C1
InChIInChI=1S/C17H22FNO/c1-13-5-6-14(2)19(11-13)12-16-8-15(4-3-7-20)9-17(18)10-16/h8-10,13-14,20H,5-7,11-12H2,1-2H3
InChIKeyYOEUTDGMGMGMPT-UHFFFAOYSA-N
MW275.37 g/mol
LogP2.79
Rot. Bonds2

About 3-[3-[(2,5-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol

3-[3-[(2,5-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol (PubChem CID 79709955) has the molecular formula C17H22FNO and a molecular weight of 275.37 g/mol. Its IUPAC name is 3-[3-[(2,5-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-[(2,5-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol
PubChem CID79709955
Molecular FormulaC17H22FNO
Molecular Weight275.37 g/mol
Exact Mass275.17
IUPAC Name3-[3-[(2,5-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol
SMILESCC1CCC(C)N(Cc2cc(F)cc(C#CCO)c2)C1
InChIInChI=1S/C17H22FNO/c1-13-5-6-14(2)19(11-13)12-16-8-15(4-3-7-20)9-17(18)10-16/h8-10,13-14,20H,5-7,11-12H2,1-2H3
InChIKeyYOEUTDGMGMGMPT-UHFFFAOYSA-N
XLogP2.79
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[3-[(2,5-dimethylpiperidin-1-yl)methyl]-5-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-[3-[(2,5-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-[(2,5-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol (CID 79709955) is 3-[3-[(2,5-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-[(2,5-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-[(2,5-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol is CC1CCC(C)N(Cc2cc(F)cc(C#CCO)c2)C1.
What is the InChIKey of 3-[3-[(2,5-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol?
The InChIKey is YOEUTDGMGMGMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO/c1-13-5-6-14(2)19(11-13)12-16-8-15(4-3-7-20)9-17(18)10-16/h8-10,13-14,20H,5-7,11-12H2,1-2H3.
What are the key properties of 3-[3-[(2,5-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol?
3-[3-[(2,5-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol has a molecular weight of 275.37 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2,5-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol is sourced from PubChem (CID 79709955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).