3-(2-fluorophenyl)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octan-3-ol

C16H18FNO — CID 3836304

IUPAC3-(2-fluorophenyl)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octan-3-ol
SMILESC#CCN1C2CCC1CC(O)(c1ccccc1F)C2
InChIInChI=1S/C16H18FNO/c1-2-9-18-12-7-8-13(18)11-16(19,10-12)14-5-3-4-6-15(14)17/h1,3-6,12-13,19H,7-11H2
InChIKeyRSQRDMRQHONIAC-UHFFFAOYSA-N
MW259.32 g/mol
LogP2.27
Rot. Bonds2

About 3-(2-fluorophenyl)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octan-3-ol

3-(2-fluorophenyl)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 3836304) has the molecular formula C16H18FNO and a molecular weight of 259.32 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(2-fluorophenyl)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID3836304
Molecular FormulaC16H18FNO
Molecular Weight259.32 g/mol
Exact Mass259.14
IUPAC Name3-(2-fluorophenyl)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octan-3-ol
SMILESC#CCN1C2CCC1CC(O)(c1ccccc1F)C2
InChIInChI=1S/C16H18FNO/c1-2-9-18-12-7-8-13(18)11-16(19,10-12)14-5-3-4-6-15(14)17/h1,3-6,12-13,19H,7-11H2
InChIKeyRSQRDMRQHONIAC-UHFFFAOYSA-N
XLogP2.27
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(2-fluorophenyl)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(2-fluorophenyl)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octan-3-ol (CID 3836304) is 3-(2-fluorophenyl)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(2-fluorophenyl)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(2-fluorophenyl)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octan-3-ol is C#CCN1C2CCC1CC(O)(c1ccccc1F)C2.
What is the InChIKey of 3-(2-fluorophenyl)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is RSQRDMRQHONIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO/c1-2-9-18-12-7-8-13(18)11-16(19,10-12)14-5-3-4-6-15(14)17/h1,3-6,12-13,19H,7-11H2.
What are the key properties of 3-(2-fluorophenyl)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octan-3-ol?
3-(2-fluorophenyl)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 259.32 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 3836304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).