(6-fluoro-2,3,3a,6,7,7a-hexahydro-1H-indol-3-yl)methanol

C9H14FNO — CID 123939948

IUPAC(6-fluoro-2,3,3a,6,7,7a-hexahydro-1H-indol-3-yl)methanol
SMILESOCC1CNC2CC(F)C=CC12
InChIInChI=1S/C9H14FNO/c10-7-1-2-8-6(5-12)4-11-9(8)3-7/h1-2,6-9,11-12H,3-5H2
InChIKeyBBWQXKLWBDAKEH-UHFFFAOYSA-N
MW171.22 g/mol
LogP0.48
Rot. Bonds1

About (6-fluoro-2,3,3a,6,7,7a-hexahydro-1H-indol-3-yl)methanol

(6-fluoro-2,3,3a,6,7,7a-hexahydro-1H-indol-3-yl)methanol (PubChem CID 123939948) has the molecular formula C9H14FNO and a molecular weight of 171.22 g/mol. Its IUPAC name is (6-fluoro-2,3,3a,6,7,7a-hexahydro-1H-indol-3-yl)methanol.

Molecular Properties

Compound Name(6-fluoro-2,3,3a,6,7,7a-hexahydro-1H-indol-3-yl)methanol
PubChem CID123939948
Molecular FormulaC9H14FNO
Molecular Weight171.22 g/mol
Exact Mass171.11
IUPAC Name(6-fluoro-2,3,3a,6,7,7a-hexahydro-1H-indol-3-yl)methanol
SMILESOCC1CNC2CC(F)C=CC12
InChIInChI=1S/C9H14FNO/c10-7-1-2-8-6(5-12)4-11-9(8)3-7/h1-2,6-9,11-12H,3-5H2
InChIKeyBBWQXKLWBDAKEH-UHFFFAOYSA-N
XLogP0.48
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-fluoro-2,3,3a,6,7,7a-hexahydro-1H-indol-3-yl)methanol?
The IUPAC name of (6-fluoro-2,3,3a,6,7,7a-hexahydro-1H-indol-3-yl)methanol (CID 123939948) is (6-fluoro-2,3,3a,6,7,7a-hexahydro-1H-indol-3-yl)methanol.
What is the SMILES notation for (6-fluoro-2,3,3a,6,7,7a-hexahydro-1H-indol-3-yl)methanol?
The canonical SMILES for (6-fluoro-2,3,3a,6,7,7a-hexahydro-1H-indol-3-yl)methanol is OCC1CNC2CC(F)C=CC12.
What is the InChIKey of (6-fluoro-2,3,3a,6,7,7a-hexahydro-1H-indol-3-yl)methanol?
The InChIKey is BBWQXKLWBDAKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FNO/c10-7-1-2-8-6(5-12)4-11-9(8)3-7/h1-2,6-9,11-12H,3-5H2.
What are the key properties of (6-fluoro-2,3,3a,6,7,7a-hexahydro-1H-indol-3-yl)methanol?
(6-fluoro-2,3,3a,6,7,7a-hexahydro-1H-indol-3-yl)methanol has a molecular weight of 171.22 g/mol, XLogP of 0.48, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-2,3,3a,6,7,7a-hexahydro-1H-indol-3-yl)methanol is sourced from PubChem (CID 123939948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).