4-[2-(3-fluorophenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol

C16H18FNO — CID 141069181

IUPAC4-[2-(3-fluorophenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol
SMILESOC1(C#Cc2cccc(F)c2)CCCC2CNCC21
InChIInChI=1S/C16H18FNO/c17-14-5-1-3-12(9-14)6-8-16(19)7-2-4-13-10-18-11-15(13)16/h1,3,5,9,13,15,18-19H,2,4,7,10-11H2
InChIKeyZXURYIPPTNBBEA-UHFFFAOYSA-N
MW259.32 g/mol
LogP1.93
Rot. Bonds

About 4-[2-(3-fluorophenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol

4-[2-(3-fluorophenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol (PubChem CID 141069181) has the molecular formula C16H18FNO and a molecular weight of 259.32 g/mol. Its IUPAC name is 4-[2-(3-fluorophenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol.

Molecular Properties

Compound Name4-[2-(3-fluorophenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol
PubChem CID141069181
Molecular FormulaC16H18FNO
Molecular Weight259.32 g/mol
Exact Mass259.14
IUPAC Name4-[2-(3-fluorophenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol
SMILESOC1(C#Cc2cccc(F)c2)CCCC2CNCC21
InChIInChI=1S/C16H18FNO/c17-14-5-1-3-12(9-14)6-8-16(19)7-2-4-13-10-18-11-15(13)16/h1,3,5,9,13,15,18-19H,2,4,7,10-11H2
InChIKeyZXURYIPPTNBBEA-UHFFFAOYSA-N
XLogP1.93
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 51.93
H-Bond Donors ≤ 52
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 4-[2-(3-fluorophenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol?
The IUPAC name of 4-[2-(3-fluorophenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol (CID 141069181) is 4-[2-(3-fluorophenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol.
What is the SMILES notation for 4-[2-(3-fluorophenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol?
The canonical SMILES for 4-[2-(3-fluorophenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol is OC1(C#Cc2cccc(F)c2)CCCC2CNCC21.
What is the InChIKey of 4-[2-(3-fluorophenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol?
The InChIKey is ZXURYIPPTNBBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO/c17-14-5-1-3-12(9-14)6-8-16(19)7-2-4-13-10-18-11-15(13)16/h1,3,5,9,13,15,18-19H,2,4,7,10-11H2.
What are the key properties of 4-[2-(3-fluorophenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol?
4-[2-(3-fluorophenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol has a molecular weight of 259.32 g/mol, XLogP of 1.93, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluorophenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol is sourced from PubChem (CID 141069181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).