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

C18H24FNO — CID 114596190

IUPAC3-[2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-ol
SMILESCC1CC(C)C(C)N(Cc2ccc(F)c(C#CCO)c2)C1
InChIInChI=1S/C18H24FNO/c1-13-9-14(2)15(3)20(11-13)12-16-6-7-18(19)17(10-16)5-4-8-21/h6-7,10,13-15,21H,8-9,11-12H2,1-3H3
InChIKeyDGWCYPDRGWWBAS-UHFFFAOYSA-N
MW289.39 g/mol
LogP3.04
Rot. Bonds2

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

3-[2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-ol (PubChem CID 114596190) has the molecular formula C18H24FNO and a molecular weight of 289.39 g/mol. Its IUPAC name is 3-[2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-ol
PubChem CID114596190
Molecular FormulaC18H24FNO
Molecular Weight289.39 g/mol
Exact Mass289.18
IUPAC Name3-[2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-ol
SMILESCC1CC(C)C(C)N(Cc2ccc(F)c(C#CCO)c2)C1
InChIInChI=1S/C18H24FNO/c1-13-9-14(2)15(3)20(11-13)12-16-6-7-18(19)17(10-16)5-4-8-21/h6-7,10,13-15,21H,8-9,11-12H2,1-3H3
InChIKeyDGWCYPDRGWWBAS-UHFFFAOYSA-N
XLogP3.04
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.39
LogP ≤ 53.04
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

2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 107879532
3-[5-[(2-ethylazepan-1-yl)methyl]-2-fluorophenyl]prop-2-yn-1-ol
CID 104691429
8-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 63768752
3-[2-fluoro-5-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
CID 115966719
1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpyridin-2-one
CID 62963417
3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid
CID 114593971
[4-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-5-methylmorpholin-2-yl]methanol
CID 81208434
4-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperazine-2,6-dione
CID 66084809
1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one
CID 54969749
1-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-3-methylpiperidin-4-ol
CID 114681113
1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidin-2-one
CID 63206047
[3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]methanamine
CID 114592305

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-ol (CID 114596190) is 3-[2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-ol is CC1CC(C)C(C)N(Cc2ccc(F)c(C#CCO)c2)C1.
What is the InChIKey of 3-[2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is DGWCYPDRGWWBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO/c1-13-9-14(2)15(3)20(11-13)12-16-6-7-18(19)17(10-16)5-4-8-21/h6-7,10,13-15,21H,8-9,11-12H2,1-3H3.
What are the key properties of 3-[2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-ol?
3-[2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 289.39 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 114596190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).