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

C9H14BrF2NO — CID 107140286

IUPAC7-[bromo(difluoro)methyl]-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-ol
SMILESOC1(C(F)(F)Br)CCN2CCCC2C1
InChIInChI=1S/C9H14BrF2NO/c10-9(11,12)8(14)3-5-13-4-1-2-7(13)6-8/h7,14H,1-6H2
InChIKeyYMXZSFCCVLVATN-UHFFFAOYSA-N
MW270.12 g/mol
LogP1.96
Rot. Bonds1

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

7-[bromo(difluoro)methyl]-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-ol (PubChem CID 107140286) has the molecular formula C9H14BrF2NO and a molecular weight of 270.12 g/mol. Its IUPAC name is 7-[bromo(difluoro)methyl]-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-ol.

Molecular Properties

Compound Name7-[bromo(difluoro)methyl]-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-ol
PubChem CID107140286
Molecular FormulaC9H14BrF2NO
Molecular Weight270.12 g/mol
Exact Mass269.02
IUPAC Name7-[bromo(difluoro)methyl]-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-ol
SMILESOC1(C(F)(F)Br)CCN2CCCC2C1
InChIInChI=1S/C9H14BrF2NO/c10-9(11,12)8(14)3-5-13-4-1-2-7(13)6-8/h7,14H,1-6H2
InChIKeyYMXZSFCCVLVATN-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 7-[bromo(difluoro)methyl]-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-ol?
The IUPAC name of 7-[bromo(difluoro)methyl]-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-ol (CID 107140286) is 7-[bromo(difluoro)methyl]-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-ol.
What is the SMILES notation for 7-[bromo(difluoro)methyl]-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-ol?
The canonical SMILES for 7-[bromo(difluoro)methyl]-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-ol is OC1(C(F)(F)Br)CCN2CCCC2C1.
What is the InChIKey of 7-[bromo(difluoro)methyl]-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-ol?
The InChIKey is YMXZSFCCVLVATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrF2NO/c10-9(11,12)8(14)3-5-13-4-1-2-7(13)6-8/h7,14H,1-6H2.
What are the key properties of 7-[bromo(difluoro)methyl]-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-ol?
7-[bromo(difluoro)methyl]-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-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 7-[bromo(difluoro)methyl]-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-ol is sourced from PubChem (CID 107140286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).