3,7-difluoro-9-hydroxy-1-iodo-3-methyl-9-azabicyclo[3.3.1]nonane

C9H14F2INO — CID 149315853

IUPAC3,7-difluoro-9-hydroxy-1-iodo-3-methyl-9-azabicyclo[3.3.1]nonane
SMILESCC1(F)CC2CC(F)CC(I)(C1)N2O
InChIInChI=1S/C9H14F2INO/c1-8(11)4-7-2-6(10)3-9(12,5-8)13(7)14/h6-7,14H,2-5H2,1H3
InChIKeyXZMLVCBEWHJOLC-UHFFFAOYSA-N
MW317.12 g/mol
LogP2.83
Rot. Bonds

About 3,7-difluoro-9-hydroxy-1-iodo-3-methyl-9-azabicyclo[3.3.1]nonane

3,7-difluoro-9-hydroxy-1-iodo-3-methyl-9-azabicyclo[3.3.1]nonane (PubChem CID 149315853) has the molecular formula C9H14F2INO and a molecular weight of 317.12 g/mol. Its IUPAC name is 3,7-difluoro-9-hydroxy-1-iodo-3-methyl-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3,7-difluoro-9-hydroxy-1-iodo-3-methyl-9-azabicyclo[3.3.1]nonane
PubChem CID149315853
Molecular FormulaC9H14F2INO
Molecular Weight317.12 g/mol
Exact Mass317.01
IUPAC Name3,7-difluoro-9-hydroxy-1-iodo-3-methyl-9-azabicyclo[3.3.1]nonane
SMILESCC1(F)CC2CC(F)CC(I)(C1)N2O
InChIInChI=1S/C9H14F2INO/c1-8(11)4-7-2-6(10)3-9(12,5-8)13(7)14/h6-7,14H,2-5H2,1H3
InChIKeyXZMLVCBEWHJOLC-UHFFFAOYSA-N
XLogP2.83
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.12
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-difluoro-9-hydroxy-1-iodo-3-methyl-9-azabicyclo[3.3.1]nonane?
The IUPAC name of 3,7-difluoro-9-hydroxy-1-iodo-3-methyl-9-azabicyclo[3.3.1]nonane (CID 149315853) is 3,7-difluoro-9-hydroxy-1-iodo-3-methyl-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 3,7-difluoro-9-hydroxy-1-iodo-3-methyl-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for 3,7-difluoro-9-hydroxy-1-iodo-3-methyl-9-azabicyclo[3.3.1]nonane is CC1(F)CC2CC(F)CC(I)(C1)N2O.
What is the InChIKey of 3,7-difluoro-9-hydroxy-1-iodo-3-methyl-9-azabicyclo[3.3.1]nonane?
The InChIKey is XZMLVCBEWHJOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2INO/c1-8(11)4-7-2-6(10)3-9(12,5-8)13(7)14/h6-7,14H,2-5H2,1H3.
What are the key properties of 3,7-difluoro-9-hydroxy-1-iodo-3-methyl-9-azabicyclo[3.3.1]nonane?
3,7-difluoro-9-hydroxy-1-iodo-3-methyl-9-azabicyclo[3.3.1]nonane has a molecular weight of 317.12 g/mol, XLogP of 2.83, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-difluoro-9-hydroxy-1-iodo-3-methyl-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 149315853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).