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

C16H20FNO2 — CID 79710004

IUPAC3-[3-fluoro-5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cc(F)cc(CN2CCCCC2CO)c1
InChIInChI=1S/C16H20FNO2/c17-15-9-13(4-3-7-19)8-14(10-15)11-18-6-2-1-5-16(18)12-20/h8-10,16,19-20H,1-2,5-7,11-12H2
InChIKeyWSDDUCKBFUVZGW-UHFFFAOYSA-N
MW277.34 g/mol
LogP1.52
Rot. Bonds3

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

3-[3-fluoro-5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol (PubChem CID 79710004) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is 3-[3-fluoro-5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-fluoro-5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
PubChem CID79710004
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name3-[3-fluoro-5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cc(F)cc(CN2CCCCC2CO)c1
InChIInChI=1S/C16H20FNO2/c17-15-9-13(4-3-7-19)8-14(10-15)11-18-6-2-1-5-16(18)12-20/h8-10,16,19-20H,1-2,5-7,11-12H2
InChIKeyWSDDUCKBFUVZGW-UHFFFAOYSA-N
XLogP1.52
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-fluoro-5-[(2-propylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 83044304
[1-[(3-amino-5-fluorophenyl)methyl]piperidin-2-yl]methanol
CID 112645998
3-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]prop-2-yn-1-ol
CID 79710905
3-[3-fluoro-5-[(2-propylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 83044125
3-[3-fluoro-5-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
CID 79710520
3-[3-[(3-ethylmorpholin-4-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 79705351
1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 79698660
3-[3-[(2,5-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 79709955
3-[3-[(3-ethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 79704277
4-[3-fluoro-5-[(2-methylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 79710148
1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperidine-3-carboxamide
CID 79698373
3-[3-(cyclopentylsulfanylmethyl)-5-fluorophenyl]prop-2-yn-1-ol
CID 79709998

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-fluoro-5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol (CID 79710004) is 3-[3-fluoro-5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-fluoro-5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-fluoro-5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol is OCC#Cc1cc(F)cc(CN2CCCCC2CO)c1.
What is the InChIKey of 3-[3-fluoro-5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is WSDDUCKBFUVZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2/c17-15-9-13(4-3-7-19)8-14(10-15)11-18-6-2-1-5-16(18)12-20/h8-10,16,19-20H,1-2,5-7,11-12H2.
What are the key properties of 3-[3-fluoro-5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol?
3-[3-fluoro-5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 277.34 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 79710004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).