1-[bromo(difluoro)methyl]-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol

C9H14BrF2NO — CID 107140322

IUPAC1-[bromo(difluoro)methyl]-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol
SMILESOC1(C(F)(F)Br)CCN2CCCCC21
InChIInChI=1S/C9H14BrF2NO/c10-9(11,12)8(14)4-6-13-5-2-1-3-7(8)13/h7,14H,1-6H2
InChIKeyJQXITAVNZJGPOW-UHFFFAOYSA-N
MW270.12 g/mol
LogP1.96
Rot. Bonds1

About 1-[bromo(difluoro)methyl]-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol

1-[bromo(difluoro)methyl]-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol (PubChem CID 107140322) has the molecular formula C9H14BrF2NO and a molecular weight of 270.12 g/mol. Its IUPAC name is 1-[bromo(difluoro)methyl]-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol.

Molecular Properties

Compound Name1-[bromo(difluoro)methyl]-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol
PubChem CID107140322
Molecular FormulaC9H14BrF2NO
Molecular Weight270.12 g/mol
Exact Mass269.02
IUPAC Name1-[bromo(difluoro)methyl]-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol
SMILESOC1(C(F)(F)Br)CCN2CCCCC21
InChIInChI=1S/C9H14BrF2NO/c10-9(11,12)8(14)4-6-13-5-2-1-3-7(8)13/h7,14H,1-6H2
InChIKeyJQXITAVNZJGPOW-UHFFFAOYSA-N
XLogP1.96
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.12
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[bromo(difluoro)methyl]-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol?
The IUPAC name of 1-[bromo(difluoro)methyl]-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol (CID 107140322) is 1-[bromo(difluoro)methyl]-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol.
What is the SMILES notation for 1-[bromo(difluoro)methyl]-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol?
The canonical SMILES for 1-[bromo(difluoro)methyl]-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol is OC1(C(F)(F)Br)CCN2CCCCC21.
What is the InChIKey of 1-[bromo(difluoro)methyl]-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol?
The InChIKey is JQXITAVNZJGPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrF2NO/c10-9(11,12)8(14)4-6-13-5-2-1-3-7(8)13/h7,14H,1-6H2.
What are the key properties of 1-[bromo(difluoro)methyl]-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol?
1-[bromo(difluoro)methyl]-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol has a molecular weight of 270.12 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo(difluoro)methyl]-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol is sourced from PubChem (CID 107140322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).