4-ethyl-1-(2,2,2-trifluoroethoxy)octan-2-one

C12H21F3O2 — CID 103213935

IUPAC4-ethyl-1-(2,2,2-trifluoroethoxy)octan-2-one
SMILESCCCCC(CC)CC(=O)COCC(F)(F)F
InChIInChI=1S/C12H21F3O2/c1-3-5-6-10(4-2)7-11(16)8-17-9-12(13,14)15/h10H,3-9H2,1-2H3
InChIKeyRCFIXVZNKBBVSI-UHFFFAOYSA-N
MW254.29 g/mol
LogP3.74
Rot. Bonds9

About 4-ethyl-1-(2,2,2-trifluoroethoxy)octan-2-one

4-ethyl-1-(2,2,2-trifluoroethoxy)octan-2-one (PubChem CID 103213935) has the molecular formula C12H21F3O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-ethyl-1-(2,2,2-trifluoroethoxy)octan-2-one.

Molecular Properties

Compound Name4-ethyl-1-(2,2,2-trifluoroethoxy)octan-2-one
PubChem CID103213935
Molecular FormulaC12H21F3O2
Molecular Weight254.29 g/mol
Exact Mass254.15
IUPAC Name4-ethyl-1-(2,2,2-trifluoroethoxy)octan-2-one
SMILESCCCCC(CC)CC(=O)COCC(F)(F)F
InChIInChI=1S/C12H21F3O2/c1-3-5-6-10(4-2)7-11(16)8-17-9-12(13,14)15/h10H,3-9H2,1-2H3
InChIKeyRCFIXVZNKBBVSI-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(2,2,2-trifluoroethoxy)octan-2-one?
The IUPAC name of 4-ethyl-1-(2,2,2-trifluoroethoxy)octan-2-one (CID 103213935) is 4-ethyl-1-(2,2,2-trifluoroethoxy)octan-2-one.
What is the SMILES notation for 4-ethyl-1-(2,2,2-trifluoroethoxy)octan-2-one?
The canonical SMILES for 4-ethyl-1-(2,2,2-trifluoroethoxy)octan-2-one is CCCCC(CC)CC(=O)COCC(F)(F)F.
What is the InChIKey of 4-ethyl-1-(2,2,2-trifluoroethoxy)octan-2-one?
The InChIKey is RCFIXVZNKBBVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3O2/c1-3-5-6-10(4-2)7-11(16)8-17-9-12(13,14)15/h10H,3-9H2,1-2H3.
What are the key properties of 4-ethyl-1-(2,2,2-trifluoroethoxy)octan-2-one?
4-ethyl-1-(2,2,2-trifluoroethoxy)octan-2-one has a molecular weight of 254.29 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(2,2,2-trifluoroethoxy)octan-2-one is sourced from PubChem (CID 103213935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).