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

C16H20FNO2 — CID 103357996

IUPAC1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(Cc2ccc(F)cc2C#CCCO)C1
InChIInChI=1S/C16H20FNO2/c1-16(20)7-8-18(12-16)11-14-5-6-15(17)10-13(14)4-2-3-9-19/h5-6,10,19-20H,3,7-9,11-12H2,1H3
InChIKeyDDXIXBHGHXAKRZ-UHFFFAOYSA-N
MW277.34 g/mol
LogP1.52
Rot. Bonds3

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

1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-ol (PubChem CID 103357996) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is 1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-ol
PubChem CID103357996
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(Cc2ccc(F)cc2C#CCCO)C1
InChIInChI=1S/C16H20FNO2/c1-16(20)7-8-18(12-16)11-14-5-6-15(17)10-13(14)4-2-3-9-19/h5-6,10,19-20H,3,7-9,11-12H2,1H3
InChIKeyDDXIXBHGHXAKRZ-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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Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-ol?
The IUPAC name of 1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-ol (CID 103357996) is 1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-ol.
What is the SMILES notation for 1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-ol?
The canonical SMILES for 1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-ol is CC1(O)CCN(Cc2ccc(F)cc2C#CCCO)C1.
What is the InChIKey of 1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-ol?
The InChIKey is DDXIXBHGHXAKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2/c1-16(20)7-8-18(12-16)11-14-5-6-15(17)10-13(14)4-2-3-9-19/h5-6,10,19-20H,3,7-9,11-12H2,1H3.
What are the key properties of 1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-ol?
1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-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 1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 103357996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).