Basic information
- CAS
101913-82-0- Standard SMILES
O=C(CC(O)(C(F)(F)F)C(F)(F)F)C(CCCl)C(O)(C(F)(F)F)C(F)(F)F- InChIKey
KCSCCVGBCPYEOH-UHFFFAOYSA-N- Molecular formula
- C11H9ClF12O3
- Average molar mass
- 452.62 g/mol
- Monoisotopic mass
- 452.0048598
Names & identifiers
- Preferred name
- 3-(2-Chloroethyl)-1,1,1,7,7,7-hexafluoro-2,6-dihydroxy-2,6-bis(trifluoromethyl)heptan-4-one
- IUPAC
- 3-(2-chloroethyl)-1,1,1,7,7,7-hexafluoro-2,6-dihydroxy-2,6-bis(trifluoromethyl)heptan-4-one
Names & synonyms
101913-82-03-(2-chloroethyl)-1,1,1,7,7,7-hexafluoro-2,6-dihydroxy-2,6-bis(trifluoromethyl)heptan-4-oneDTXSID80906814RefChem:1066510DTXCID401335909NSC6643012,6-Bis(trifluoromethyl)-3-(2-chloroethyl)-2,6-dihydroxy-1,1,1,7,7,7-hexafluoro-4-heptanone4-Heptanone, 2,6-bis(trifluoromethyl)-3-(2-chloroethyl)-2,6-dihydroxy-1,1,1,7,7,7-hexafluoro-CHEMBL1974954NSC-6643013-(2-Chloroethyl)-1,1,1,7,7,7-hexafluoro-2,6-dihydroxy-2,6-bis(trifluoromethyl)-4-heptanoneNCI60_022175
Show more names
4-Heptanone, 3-(2-chloroethyl)-1,1,1,7,7,7-hexafluoro-2,6-dihydroxy-2,6-bis(trifluoromethyl)
Database identifiers
- CAS
101913-82-0- PubChem CID
- 59094
- DTXSID
DTXSID80906814- ChEMBL
CHEMBL1974954- Nikkaji
- J73.648A
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 6
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 505
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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