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

C16H20FNO2 — CID 115966719

IUPAC3-[2-fluoro-5-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
SMILESCC(O)C1CCN(Cc2ccc(F)c(C#CCO)c2)C1
InChIInChI=1S/C16H20FNO2/c1-12(20)15-6-7-18(11-15)10-13-4-5-16(17)14(9-13)3-2-8-19/h4-5,9,12,15,19-20H,6-8,10-11H2,1H3
InChIKeyMPCNFVWTMXNHLC-UHFFFAOYSA-N
MW277.34 g/mol
LogP1.37
Rot. Bonds3

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

3-[2-fluoro-5-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-yn-1-ol (PubChem CID 115966719) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is 3-[2-fluoro-5-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-fluoro-5-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
PubChem CID115966719
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name3-[2-fluoro-5-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
SMILESCC(O)C1CCN(Cc2ccc(F)c(C#CCO)c2)C1
InChIInChI=1S/C16H20FNO2/c1-12(20)15-6-7-18(11-15)10-13-4-5-16(17)14(9-13)3-2-8-19/h4-5,9,12,15,19-20H,6-8,10-11H2,1H3
InChIKeyMPCNFVWTMXNHLC-UHFFFAOYSA-N
XLogP1.37
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 ≤ 51.37
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

2-fluoro-5-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 113256193
4-[2-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]but-3-yn-1-ol
CID 64597866
1-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]ethanol
CID 103657157
3-[5-[(2-ethylazepan-1-yl)methyl]-2-fluorophenyl]prop-2-yn-1-ol
CID 104691429
1-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-3-methylpiperidin-4-ol
CID 114681113
(1R)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanol
CID 96766487
1-[1-[(3-amino-4-bromophenyl)methyl]pyrrolidin-3-yl]ethanol
CID 112624535
4-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperazine-2,6-dione
CID 66084809
8-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 63768752
methyl 2-fluoro-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzoate
CID 103749428
3-[2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 114596190
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]ethanamine
CID 55216872

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-fluoro-5-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-yn-1-ol (CID 115966719) is 3-[2-fluoro-5-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-fluoro-5-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-fluoro-5-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-yn-1-ol is CC(O)C1CCN(Cc2ccc(F)c(C#CCO)c2)C1.
What is the InChIKey of 3-[2-fluoro-5-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is MPCNFVWTMXNHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2/c1-12(20)15-6-7-18(11-15)10-13-4-5-16(17)14(9-13)3-2-8-19/h4-5,9,12,15,19-20H,6-8,10-11H2,1H3.
What are the key properties of 3-[2-fluoro-5-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-yn-1-ol?
3-[2-fluoro-5-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 277.34 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 115966719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).