1-(1-adamantyl)-2,2-difluoroethanone

C12H16F2O — CID 11535851

IUPAC1-(1-adamantyl)-2,2-difluoroethanone
SMILESO=C(C(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H16F2O/c13-11(14)10(15)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-9,11H,1-6H2
InChIKeyFBPVRJTWPBIDPE-UHFFFAOYSA-N
MW214.25 g/mol
LogP3.04
Rot. Bonds2

About 1-(1-adamantyl)-2,2-difluoroethanone

1-(1-adamantyl)-2,2-difluoroethanone (PubChem CID 11535851) has the molecular formula C12H16F2O and a molecular weight of 214.25 g/mol. Its IUPAC name is 1-(1-adamantyl)-2,2-difluoroethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2,2-difluoroethanone
PubChem CID11535851
Molecular FormulaC12H16F2O
Molecular Weight214.25 g/mol
Exact Mass214.12
IUPAC Name1-(1-adamantyl)-2,2-difluoroethanone
SMILESO=C(C(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H16F2O/c13-11(14)10(15)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-9,11H,1-6H2
InChIKeyFBPVRJTWPBIDPE-UHFFFAOYSA-N
XLogP3.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(1-adamantyl)-2,2-difluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2,2-difluoroethanone?
The IUPAC name of 1-(1-adamantyl)-2,2-difluoroethanone (CID 11535851) is 1-(1-adamantyl)-2,2-difluoroethanone.
What is the SMILES notation for 1-(1-adamantyl)-2,2-difluoroethanone?
The canonical SMILES for 1-(1-adamantyl)-2,2-difluoroethanone is O=C(C(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2,2-difluoroethanone?
The InChIKey is FBPVRJTWPBIDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O/c13-11(14)10(15)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-9,11H,1-6H2.
What are the key properties of 1-(1-adamantyl)-2,2-difluoroethanone?
1-(1-adamantyl)-2,2-difluoroethanone has a molecular weight of 214.25 g/mol, XLogP of 3.04, 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-difluoroethanone is sourced from PubChem (CID 11535851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).