1-(3,5-dimethyl-1-adamantyl)-3,3-difluorobutan-2-one

C16H24F2O — CID 58122773

IUPAC1-(3,5-dimethyl-1-adamantyl)-3,3-difluorobutan-2-one
SMILESCC12CC3CC(C)(C1)CC(CC(=O)C(C)(F)F)(C3)C2
InChIInChI=1S/C16H24F2O/c1-13-4-11-5-14(2,8-13)10-16(6-11,9-13)7-12(19)15(3,17)18/h11H,4-10H2,1-3H3
InChIKeyMQPFZODDIQPICE-UHFFFAOYSA-N
MW270.36 g/mol
LogP4.60
Rot. Bonds3

About 1-(3,5-dimethyl-1-adamantyl)-3,3-difluorobutan-2-one

1-(3,5-dimethyl-1-adamantyl)-3,3-difluorobutan-2-one (PubChem CID 58122773) has the molecular formula C16H24F2O and a molecular weight of 270.36 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1-adamantyl)-3,3-difluorobutan-2-one.

Molecular Properties

Compound Name1-(3,5-dimethyl-1-adamantyl)-3,3-difluorobutan-2-one
PubChem CID58122773
Molecular FormulaC16H24F2O
Molecular Weight270.36 g/mol
Exact Mass270.18
IUPAC Name1-(3,5-dimethyl-1-adamantyl)-3,3-difluorobutan-2-one
SMILESCC12CC3CC(C)(C1)CC(CC(=O)C(C)(F)F)(C3)C2
InChIInChI=1S/C16H24F2O/c1-13-4-11-5-14(2,8-13)10-16(6-11,9-13)7-12(19)15(3,17)18/h11H,4-10H2,1-3H3
InChIKeyMQPFZODDIQPICE-UHFFFAOYSA-N
XLogP4.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3,5-dimethyl-1-adamantyl)acetic acid
CID 4067589
1-(3,5-dimethyl-1-adamantyl)-5,5,5-trifluoropentan-2-one
CID 114976593
2-(3,5-dimethyl-1-adamantyl)-N-methylacetamide
CID 79986924
N-(2-cyanopropan-2-yl)-2-(3,5-dimethyl-1-adamantyl)acetamide
CID 79989309
[(3S,5S)-3,5-dimethyl-1-adamantyl]methanol
CID 98043737
2-[2-(3,5-dimethyl-1-adamantyl)acetyl]propanedinitrile
CID 79986230
2-(3,5-dimethyl-1-adamantyl)-N-(2-methylpropyl)acetamide
CID 79986456
2-[(3,5-dimethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 58021599
2-(3,5-dimethyl-1-adamantyl)-N-(3-hydroxycyclobutyl)acetamide
CID 79988578
1-(3,5-dimethyl-1-adamantyl)-3,3-dimethylbutan-2-ol
CID 115796460
N-(3-aminocyclobutyl)-2-(3,5-dimethyl-1-adamantyl)acetamide
CID 79988454
2-(3,5-dimethyl-1-adamantyl)-N-(3-hydroxybutyl)acetamide
CID 79989463

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1-adamantyl)-3,3-difluorobutan-2-one?
The IUPAC name of 1-(3,5-dimethyl-1-adamantyl)-3,3-difluorobutan-2-one (CID 58122773) is 1-(3,5-dimethyl-1-adamantyl)-3,3-difluorobutan-2-one.
What is the SMILES notation for 1-(3,5-dimethyl-1-adamantyl)-3,3-difluorobutan-2-one?
The canonical SMILES for 1-(3,5-dimethyl-1-adamantyl)-3,3-difluorobutan-2-one is CC12CC3CC(C)(C1)CC(CC(=O)C(C)(F)F)(C3)C2.
What is the InChIKey of 1-(3,5-dimethyl-1-adamantyl)-3,3-difluorobutan-2-one?
The InChIKey is MQPFZODDIQPICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2O/c1-13-4-11-5-14(2,8-13)10-16(6-11,9-13)7-12(19)15(3,17)18/h11H,4-10H2,1-3H3.
What are the key properties of 1-(3,5-dimethyl-1-adamantyl)-3,3-difluorobutan-2-one?
1-(3,5-dimethyl-1-adamantyl)-3,3-difluorobutan-2-one has a molecular weight of 270.36 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1-adamantyl)-3,3-difluorobutan-2-one is sourced from PubChem (CID 58122773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).