8,8,8-trifluoro-3-methoxy-2-methyloctan-4-one

C10H17F3O2 — CID 116708342

IUPAC8,8,8-trifluoro-3-methoxy-2-methyloctan-4-one
SMILESCOC(C(=O)CCCC(F)(F)F)C(C)C
InChIInChI=1S/C10H17F3O2/c1-7(2)9(15-3)8(14)5-4-6-10(11,12)13/h7,9H,4-6H2,1-3H3
InChIKeyGQCIZERJAVITNZ-UHFFFAOYSA-N
MW226.24 g/mol
LogP2.96
Rot. Bonds6

About 8,8,8-trifluoro-3-methoxy-2-methyloctan-4-one

8,8,8-trifluoro-3-methoxy-2-methyloctan-4-one (PubChem CID 116708342) has the molecular formula C10H17F3O2 and a molecular weight of 226.24 g/mol. Its IUPAC name is 8,8,8-trifluoro-3-methoxy-2-methyloctan-4-one.

Molecular Properties

Compound Name8,8,8-trifluoro-3-methoxy-2-methyloctan-4-one
PubChem CID116708342
Molecular FormulaC10H17F3O2
Molecular Weight226.24 g/mol
Exact Mass226.12
IUPAC Name8,8,8-trifluoro-3-methoxy-2-methyloctan-4-one
SMILESCOC(C(=O)CCCC(F)(F)F)C(C)C
InChIInChI=1S/C10H17F3O2/c1-7(2)9(15-3)8(14)5-4-6-10(11,12)13/h7,9H,4-6H2,1-3H3
InChIKeyGQCIZERJAVITNZ-UHFFFAOYSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8,8,8-trifluoro-3-methoxy-2-methyloctan-4-one?
The IUPAC name of 8,8,8-trifluoro-3-methoxy-2-methyloctan-4-one (CID 116708342) is 8,8,8-trifluoro-3-methoxy-2-methyloctan-4-one.
What is the SMILES notation for 8,8,8-trifluoro-3-methoxy-2-methyloctan-4-one?
The canonical SMILES for 8,8,8-trifluoro-3-methoxy-2-methyloctan-4-one is COC(C(=O)CCCC(F)(F)F)C(C)C.
What is the InChIKey of 8,8,8-trifluoro-3-methoxy-2-methyloctan-4-one?
The InChIKey is GQCIZERJAVITNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O2/c1-7(2)9(15-3)8(14)5-4-6-10(11,12)13/h7,9H,4-6H2,1-3H3.
What are the key properties of 8,8,8-trifluoro-3-methoxy-2-methyloctan-4-one?
8,8,8-trifluoro-3-methoxy-2-methyloctan-4-one has a molecular weight of 226.24 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8,8-trifluoro-3-methoxy-2-methyloctan-4-one is sourced from PubChem (CID 116708342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).