4-fluoro-2-(2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethylamino)-5-methylphenol

C16H23FN2O — CID 144852705

IUPAC4-fluoro-2-(2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethylamino)-5-methylphenol
SMILESCc1cc(O)c(NCC23CCCCN2CCC3)cc1F
InChIInChI=1S/C16H23FN2O/c1-12-9-15(20)14(10-13(12)17)18-11-16-5-2-3-7-19(16)8-4-6-16/h9-10,18,20H,2-8,11H2,1H3
InChIKeyNIRVMRXWMQCKGD-UHFFFAOYSA-N
MW278.37 g/mol
LogP3.27
Rot. Bonds3

About 4-fluoro-2-(2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethylamino)-5-methylphenol

4-fluoro-2-(2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethylamino)-5-methylphenol (PubChem CID 144852705) has the molecular formula C16H23FN2O and a molecular weight of 278.37 g/mol. Its IUPAC name is 4-fluoro-2-(2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethylamino)-5-methylphenol.

Molecular Properties

Compound Name4-fluoro-2-(2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethylamino)-5-methylphenol
PubChem CID144852705
Molecular FormulaC16H23FN2O
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name4-fluoro-2-(2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethylamino)-5-methylphenol
SMILESCc1cc(O)c(NCC23CCCCN2CCC3)cc1F
InChIInChI=1S/C16H23FN2O/c1-12-9-15(20)14(10-13(12)17)18-11-16-5-2-3-7-19(16)8-4-6-16/h9-10,18,20H,2-8,11H2,1H3
InChIKeyNIRVMRXWMQCKGD-UHFFFAOYSA-N
XLogP3.27
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethylamino)-5-methylphenol?
The IUPAC name of 4-fluoro-2-(2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethylamino)-5-methylphenol (CID 144852705) is 4-fluoro-2-(2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethylamino)-5-methylphenol.
What is the SMILES notation for 4-fluoro-2-(2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethylamino)-5-methylphenol?
The canonical SMILES for 4-fluoro-2-(2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethylamino)-5-methylphenol is Cc1cc(O)c(NCC23CCCCN2CCC3)cc1F.
What is the InChIKey of 4-fluoro-2-(2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethylamino)-5-methylphenol?
The InChIKey is NIRVMRXWMQCKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O/c1-12-9-15(20)14(10-13(12)17)18-11-16-5-2-3-7-19(16)8-4-6-16/h9-10,18,20H,2-8,11H2,1H3.
What are the key properties of 4-fluoro-2-(2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethylamino)-5-methylphenol?
4-fluoro-2-(2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethylamino)-5-methylphenol has a molecular weight of 278.37 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethylamino)-5-methylphenol is sourced from PubChem (CID 144852705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).