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

C17H22FNO — CID 79704277

IUPAC3-[3-[(3-ethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol
SMILESCCC1CCCN(Cc2cc(F)cc(C#CCO)c2)C1
InChIInChI=1S/C17H22FNO/c1-2-14-5-3-7-19(12-14)13-16-9-15(6-4-8-20)10-17(18)11-16/h9-11,14,20H,2-3,5,7-8,12-13H2,1H3
InChIKeyBERNWJOWJWAOSV-UHFFFAOYSA-N
MW275.37 g/mol
LogP2.79
Rot. Bonds3

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

3-[3-[(3-ethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol (PubChem CID 79704277) has the molecular formula C17H22FNO and a molecular weight of 275.37 g/mol. Its IUPAC name is 3-[3-[(3-ethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-[(3-ethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol
PubChem CID79704277
Molecular FormulaC17H22FNO
Molecular Weight275.37 g/mol
Exact Mass275.17
IUPAC Name3-[3-[(3-ethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol
SMILESCCC1CCCN(Cc2cc(F)cc(C#CCO)c2)C1
InChIInChI=1S/C17H22FNO/c1-2-14-5-3-7-19(12-14)13-16-9-15(6-4-8-20)10-17(18)11-16/h9-11,14,20H,2-3,5,7-8,12-13H2,1H3
InChIKeyBERNWJOWJWAOSV-UHFFFAOYSA-N
XLogP2.79
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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'}

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Related Compounds

3-[3-fluoro-5-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
CID 79710520
3-[3-fluoro-5-[[3-(methoxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
CID 106588441
3-[3-[(3-ethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 79706970
3-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]prop-2-yn-1-ol
CID 79710905
1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperidine-3-carboxamide
CID 79698373
3-[3-fluoro-5-[(2-propylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 83044304
3-[3-fluoro-5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
CID 79710004
3-[3-[(3-ethoxypiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 79697073
3-[3-[(2,5-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 79709955
3-[3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 102964533
1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 79698660
4-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-2-one
CID 79710765

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-ethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-[(3-ethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol (CID 79704277) is 3-[3-[(3-ethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-[(3-ethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-[(3-ethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol is CCC1CCCN(Cc2cc(F)cc(C#CCO)c2)C1.
What is the InChIKey of 3-[3-[(3-ethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol?
The InChIKey is BERNWJOWJWAOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO/c1-2-14-5-3-7-19(12-14)13-16-9-15(6-4-8-20)10-17(18)11-16/h9-11,14,20H,2-3,5,7-8,12-13H2,1H3.
What are the key properties of 3-[3-[(3-ethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol?
3-[3-[(3-ethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol has a molecular weight of 275.37 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-ethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol is sourced from PubChem (CID 79704277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).