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3,3,4-trifluorobutan-2-one

2D Structure
3D Structure
Source:
General
Identifier MM02167
SMILES CC(=O)C(F)(F)CF
InChIKey QNJJNUWIDJOPSW-UHFFFAOYSA-N
MW [Da] 126.08

Automatically obtained from RDkit software.
LogP 1.18

Automatically obtained from RDkit software.
Links

PubChem

 15507739

DrugBank

 N/A

ChEBI

 N/A

PDB

 N/A

ChEMBL

 N/A
Similar entries
MM137790
Similarity: 0.6609
Similarity to MM137790
Tanimoto metric 0.6609
Cosine metric 0.8129
Dice metric 0.7958
MW:
142.08
PI:
3
Total passive interactions
3,3,4-trifluorobutan-2-one
 3
MM137790
 3
LogP:
0.15
AI:
0
Total active interactions
3,3,4-trifluorobutan-2-one
 0
MM137790
 0
3,3-difluorobutan-2-one
Similarity: 0.6579
Similarity to 3,3-difluorobutan-2-one
Tanimoto metric 0.6579
Cosine metric 0.8111
Dice metric 0.7937
MW:
108.09
PI:
3
Total passive interactions
3,3,4-trifluorobutan-2-one
 3
3,3-difluorobutan-2-one
 3
LogP:
1.23
AI:
0
Total active interactions
3,3,4-trifluorobutan-2-one
 0
3,3-difluorobutan-2-one
 0
MM27036
Similarity: 0.6579
Similarity to MM27036
Tanimoto metric 0.6579
Cosine metric 0.8111
Dice metric 0.7937
MW:
108.09
PI:
3
Total passive interactions
3,3,4-trifluorobutan-2-one
 3
MM27036
 3
LogP:
0.88
AI:
0
Total active interactions
3,3,4-trifluorobutan-2-one
 0
MM27036
 0
+237 more

No data

Methods

Computed
QSAR
Simulated
Coarse grain MD

No data

No transporter data found.