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3,3-difluoropentan-2-one

2D Structure
3D Structure
Source:
General
Identifier MM02168
SMILES CCC(F)(F)C(C)=O
InChIKey UWOFGIXNNCPENM-UHFFFAOYSA-N
MW [Da] 122.11

Automatically obtained from RDkit software.
LogP 1.62

Automatically obtained from RDkit software.
Links

PubChem

 23235135

DrugBank

 N/A

ChEBI

 N/A

PDB

 N/A

ChEMBL

 N/A
Similar entries
MM132699
Similarity: 0.764
Similarity to MM132699
Tanimoto metric 0.764
Cosine metric 0.8741
Dice metric 0.8662
MW:
136.14
PI:
3
Total passive interactions
3,3-difluoropentan-2-one
 3
MM132699
 3
LogP:
2.01
AI:
0
Total active interactions
3,3-difluoropentan-2-one
 0
MM132699
 0
MM132943
Similarity: 0.7391
Similarity to MM132943
Tanimoto metric 0.7391
Cosine metric 0.8597
Dice metric 0.85
MW:
136.14
PI:
3
Total passive interactions
3,3-difluoropentan-2-one
 3
MM132943
 3
LogP:
1.87
AI:
0
Total active interactions
3,3-difluoropentan-2-one
 0
MM132943
 0
3,3-difluorobutan-2-one
Similarity: 0.7353
Similarity to 3,3-difluorobutan-2-one
Tanimoto metric 0.7353
Cosine metric 0.8575
Dice metric 0.8475
MW:
108.09
PI:
3
Total passive interactions
3,3-difluoropentan-2-one
 3
3,3-difluorobutan-2-one
 3
LogP:
1.23
AI:
0
Total active interactions
3,3-difluoropentan-2-one
 0
3,3-difluorobutan-2-one
 0
+288 more

No data

Methods

Computed
QSAR
Simulated
Coarse grain MD

No data

No transporter data found.