1-(1-adamantyl)-2,2-difluoro-2-iodoethanone

C12H15F2IO — CID 56650168

IUPAC1-(1-adamantyl)-2,2-difluoro-2-iodoethanone
SMILESO=C(C(F)(F)I)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H15F2IO/c13-12(14,15)10(16)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2
InChIKeyCNTRZTVXCFRCPS-UHFFFAOYSA-N
MW340.15 g/mol
LogP3.80
Rot. Bonds2

About 1-(1-adamantyl)-2,2-difluoro-2-iodoethanone

1-(1-adamantyl)-2,2-difluoro-2-iodoethanone (PubChem CID 56650168) has the molecular formula C12H15F2IO and a molecular weight of 340.15 g/mol. Its IUPAC name is 1-(1-adamantyl)-2,2-difluoro-2-iodoethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2,2-difluoro-2-iodoethanone
PubChem CID56650168
Molecular FormulaC12H15F2IO
Molecular Weight340.15 g/mol
Exact Mass340.01
IUPAC Name1-(1-adamantyl)-2,2-difluoro-2-iodoethanone
SMILESO=C(C(F)(F)I)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H15F2IO/c13-12(14,15)10(16)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2
InChIKeyCNTRZTVXCFRCPS-UHFFFAOYSA-N
XLogP3.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.15
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2,2-difluoro-2-iodoethanone?
The IUPAC name of 1-(1-adamantyl)-2,2-difluoro-2-iodoethanone (CID 56650168) is 1-(1-adamantyl)-2,2-difluoro-2-iodoethanone.
What is the SMILES notation for 1-(1-adamantyl)-2,2-difluoro-2-iodoethanone?
The canonical SMILES for 1-(1-adamantyl)-2,2-difluoro-2-iodoethanone is O=C(C(F)(F)I)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2,2-difluoro-2-iodoethanone?
The InChIKey is CNTRZTVXCFRCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2IO/c13-12(14,15)10(16)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2.
What are the key properties of 1-(1-adamantyl)-2,2-difluoro-2-iodoethanone?
1-(1-adamantyl)-2,2-difluoro-2-iodoethanone has a molecular weight of 340.15 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2,2-difluoro-2-iodoethanone is sourced from PubChem (CID 56650168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).