5-ethoxy-1,1,1-trifluoro-6-methylheptan-4-one

C10H17F3O2 — CID 116708652

IUPAC5-ethoxy-1,1,1-trifluoro-6-methylheptan-4-one
SMILESCCOC(C(=O)CCC(F)(F)F)C(C)C
InChIInChI=1S/C10H17F3O2/c1-4-15-9(7(2)3)8(14)5-6-10(11,12)13/h7,9H,4-6H2,1-3H3
InChIKeyNRNDIKVXAGVFLT-UHFFFAOYSA-N
MW226.24 g/mol
LogP2.96
Rot. Bonds6

About 5-ethoxy-1,1,1-trifluoro-6-methylheptan-4-one

5-ethoxy-1,1,1-trifluoro-6-methylheptan-4-one (PubChem CID 116708652) has the molecular formula C10H17F3O2 and a molecular weight of 226.24 g/mol. Its IUPAC name is 5-ethoxy-1,1,1-trifluoro-6-methylheptan-4-one.

Molecular Properties

Compound Name5-ethoxy-1,1,1-trifluoro-6-methylheptan-4-one
PubChem CID116708652
Molecular FormulaC10H17F3O2
Molecular Weight226.24 g/mol
Exact Mass226.12
IUPAC Name5-ethoxy-1,1,1-trifluoro-6-methylheptan-4-one
SMILESCCOC(C(=O)CCC(F)(F)F)C(C)C
InChIInChI=1S/C10H17F3O2/c1-4-15-9(7(2)3)8(14)5-6-10(11,12)13/h7,9H,4-6H2,1-3H3
InChIKeyNRNDIKVXAGVFLT-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 5-ethoxy-1,1,1-trifluoro-6-methylheptan-4-one?
The IUPAC name of 5-ethoxy-1,1,1-trifluoro-6-methylheptan-4-one (CID 116708652) is 5-ethoxy-1,1,1-trifluoro-6-methylheptan-4-one.
What is the SMILES notation for 5-ethoxy-1,1,1-trifluoro-6-methylheptan-4-one?
The canonical SMILES for 5-ethoxy-1,1,1-trifluoro-6-methylheptan-4-one is CCOC(C(=O)CCC(F)(F)F)C(C)C.
What is the InChIKey of 5-ethoxy-1,1,1-trifluoro-6-methylheptan-4-one?
The InChIKey is NRNDIKVXAGVFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O2/c1-4-15-9(7(2)3)8(14)5-6-10(11,12)13/h7,9H,4-6H2,1-3H3.
What are the key properties of 5-ethoxy-1,1,1-trifluoro-6-methylheptan-4-one?
5-ethoxy-1,1,1-trifluoro-6-methylheptan-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 5-ethoxy-1,1,1-trifluoro-6-methylheptan-4-one is sourced from PubChem (CID 116708652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).