1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrrolidin-3-ol

C15H18FNO2 — CID 55131365

IUPAC1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrrolidin-3-ol
SMILESOCCC#Cc1cc(F)ccc1CN1CCC(O)C1
InChIInChI=1S/C15H18FNO2/c16-14-5-4-13(10-17-7-6-15(19)11-17)12(9-14)3-1-2-8-18/h4-5,9,15,18-19H,2,6-8,10-11H2
InChIKeyURHVEJNUNNVFKR-UHFFFAOYSA-N
MW263.31 g/mol
LogP1.13
Rot. Bonds3

About 1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrrolidin-3-ol

1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrrolidin-3-ol (PubChem CID 55131365) has the molecular formula C15H18FNO2 and a molecular weight of 263.31 g/mol. Its IUPAC name is 1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrrolidin-3-ol
PubChem CID55131365
Molecular FormulaC15H18FNO2
Molecular Weight263.31 g/mol
Exact Mass263.13
IUPAC Name1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrrolidin-3-ol
SMILESOCCC#Cc1cc(F)ccc1CN1CCC(O)C1
InChIInChI=1S/C15H18FNO2/c16-14-5-4-13(10-17-7-6-15(19)11-17)12(9-14)3-1-2-8-18/h4-5,9,15,18-19H,2,6-8,10-11H2
InChIKeyURHVEJNUNNVFKR-UHFFFAOYSA-N
XLogP1.13
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 51.13
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

4-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholine-2-carbonitrile
CID 79670510
1-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol
CID 62941734
1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-ol
CID 103357996
4-[2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 83219732
1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 62917327
[5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 60817544
3-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one
CID 55206177
2-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]isoindole-1,3-dione
CID 131057841
4-[2-(cyclohexylmethoxymethyl)-5-fluorophenyl]but-3-yn-1-ol
CID 62383929
1-[[2-(aminomethyl)-4-fluorophenyl]methyl]piperidin-3-ol
CID 63289199
4-[2-[[cyclopropylmethyl(ethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 63954826
4-[2-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]but-3-yn-1-ol
CID 64597866

Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrrolidin-3-ol?
The IUPAC name of 1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrrolidin-3-ol (CID 55131365) is 1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrrolidin-3-ol is OCCC#Cc1cc(F)ccc1CN1CCC(O)C1.
What is the InChIKey of 1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrrolidin-3-ol?
The InChIKey is URHVEJNUNNVFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO2/c16-14-5-4-13(10-17-7-6-15(19)11-17)12(9-14)3-1-2-8-18/h4-5,9,15,18-19H,2,6-8,10-11H2.
What are the key properties of 1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrrolidin-3-ol?
1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrrolidin-3-ol has a molecular weight of 263.31 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 55131365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).