5-fluoro-2,3,5,6,7,7a-hexahydro-1H-indol-2-ol

C8H12FNO — CID 123599863

IUPAC5-fluoro-2,3,5,6,7,7a-hexahydro-1H-indol-2-ol
SMILESOC1CC2=CC(F)CCC2N1
InChIInChI=1S/C8H12FNO/c9-6-1-2-7-5(3-6)4-8(11)10-7/h3,6-8,10-11H,1-2,4H2
InChIKeyCPVJPIWUJQTBHL-UHFFFAOYSA-N
MW157.19 g/mol
LogP0.73
Rot. Bonds

About 5-fluoro-2,3,5,6,7,7a-hexahydro-1H-indol-2-ol

5-fluoro-2,3,5,6,7,7a-hexahydro-1H-indol-2-ol (PubChem CID 123599863) has the molecular formula C8H12FNO and a molecular weight of 157.19 g/mol. Its IUPAC name is 5-fluoro-2,3,5,6,7,7a-hexahydro-1H-indol-2-ol.

Molecular Properties

Compound Name5-fluoro-2,3,5,6,7,7a-hexahydro-1H-indol-2-ol
PubChem CID123599863
Molecular FormulaC8H12FNO
Molecular Weight157.19 g/mol
Exact Mass157.09
IUPAC Name5-fluoro-2,3,5,6,7,7a-hexahydro-1H-indol-2-ol
SMILESOC1CC2=CC(F)CCC2N1
InChIInChI=1S/C8H12FNO/c9-6-1-2-7-5(3-6)4-8(11)10-7/h3,6-8,10-11H,1-2,4H2
InChIKeyCPVJPIWUJQTBHL-UHFFFAOYSA-N
XLogP0.73
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6S,7aS)-2,3,5,6,7,7a-hexahydro-1H-indol-6-ol
CID 118709209
3-[(2s)-Pyrrolidin-2-yl)-3-buten-1-ol
CID 11423649
3-Pyrrolidin-2-ylbut-3-en-1-ol
CID 72956246
{8-Azabicyclo[3.2.1]oct-2-en-3-yl}methanol
CID 165938039

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2,3,5,6,7,7a-hexahydro-1H-indol-2-ol?
The IUPAC name of 5-fluoro-2,3,5,6,7,7a-hexahydro-1H-indol-2-ol (CID 123599863) is 5-fluoro-2,3,5,6,7,7a-hexahydro-1H-indol-2-ol.
What is the SMILES notation for 5-fluoro-2,3,5,6,7,7a-hexahydro-1H-indol-2-ol?
The canonical SMILES for 5-fluoro-2,3,5,6,7,7a-hexahydro-1H-indol-2-ol is OC1CC2=CC(F)CCC2N1.
What is the InChIKey of 5-fluoro-2,3,5,6,7,7a-hexahydro-1H-indol-2-ol?
The InChIKey is CPVJPIWUJQTBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FNO/c9-6-1-2-7-5(3-6)4-8(11)10-7/h3,6-8,10-11H,1-2,4H2.
What are the key properties of 5-fluoro-2,3,5,6,7,7a-hexahydro-1H-indol-2-ol?
5-fluoro-2,3,5,6,7,7a-hexahydro-1H-indol-2-ol has a molecular weight of 157.19 g/mol, XLogP of 0.73, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2,3,5,6,7,7a-hexahydro-1H-indol-2-ol is sourced from PubChem (CID 123599863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).