3-[3-fluoro-5-[[3-(methoxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol

C17H22FNO2 — CID 106588441

IUPAC3-[3-fluoro-5-[[3-(methoxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
SMILESCOCC1CCCN(Cc2cc(F)cc(C#CCO)c2)C1
InChIInChI=1S/C17H22FNO2/c1-21-13-15-4-2-6-19(11-15)12-16-8-14(5-3-7-20)9-17(18)10-16/h8-10,15,20H,2,4,6-7,11-13H2,1H3
InChIKeyKSKJCTYPDLQUMR-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.03
Rot. Bonds4

About 3-[3-fluoro-5-[[3-(methoxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol

3-[3-fluoro-5-[[3-(methoxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol (PubChem CID 106588441) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-[3-fluoro-5-[[3-(methoxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-fluoro-5-[[3-(methoxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
PubChem CID106588441
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Name3-[3-fluoro-5-[[3-(methoxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
SMILESCOCC1CCCN(Cc2cc(F)cc(C#CCO)c2)C1
InChIInChI=1S/C17H22FNO2/c1-21-13-15-4-2-6-19(11-15)12-16-8-14(5-3-7-20)9-17(18)10-16/h8-10,15,20H,2,4,6-7,11-13H2,1H3
InChIKeyKSKJCTYPDLQUMR-UHFFFAOYSA-N
XLogP2.03
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(3-ethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 79704277
3-[3-fluoro-5-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
CID 79710520
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-[(3-ethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 79706970
3-fluoro-5-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 106589648
3-[3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 102964533
3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzonitrile
CID 102957806
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-[(2-propylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 83044304

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-[[3-(methoxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-fluoro-5-[[3-(methoxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol (CID 106588441) is 3-[3-fluoro-5-[[3-(methoxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-fluoro-5-[[3-(methoxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-fluoro-5-[[3-(methoxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol is COCC1CCCN(Cc2cc(F)cc(C#CCO)c2)C1.
What is the InChIKey of 3-[3-fluoro-5-[[3-(methoxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is KSKJCTYPDLQUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-21-13-15-4-2-6-19(11-15)12-16-8-14(5-3-7-20)9-17(18)10-16/h8-10,15,20H,2,4,6-7,11-13H2,1H3.
What are the key properties of 3-[3-fluoro-5-[[3-(methoxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol?
3-[3-fluoro-5-[[3-(methoxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 291.37 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-[[3-(methoxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 106588441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).