3-[4-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-ol

C16H20FNO2 — CID 114675221

IUPAC3-[4-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(F)c(OCCCN2CCCC2)c1
InChIInChI=1S/C16H20FNO2/c17-15-7-6-14(5-3-11-19)13-16(15)20-12-4-10-18-8-1-2-9-18/h6-7,13,19H,1-2,4,8-12H2
InChIKeyDBLJCJJLGSEMTO-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.03
Rot. Bonds5

About 3-[4-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-ol

3-[4-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-ol (PubChem CID 114675221) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is 3-[4-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-ol
PubChem CID114675221
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name3-[4-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(F)c(OCCCN2CCCC2)c1
InChIInChI=1S/C16H20FNO2/c17-15-7-6-14(5-3-11-19)13-16(15)20-12-4-10-18-8-1-2-9-18/h6-7,13,19H,1-2,4,8-12H2
InChIKeyDBLJCJJLGSEMTO-UHFFFAOYSA-N
XLogP2.03
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-ol (CID 114675221) is 3-[4-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-ol is OCC#Cc1ccc(F)c(OCCCN2CCCC2)c1.
What is the InChIKey of 3-[4-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-ol?
The InChIKey is DBLJCJJLGSEMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2/c17-15-7-6-14(5-3-11-19)13-16(15)20-12-4-10-18-8-1-2-9-18/h6-7,13,19H,1-2,4,8-12H2.
What are the key properties of 3-[4-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-ol?
3-[4-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-ol has a molecular weight of 277.34 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 114675221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).