5-ethoxy-7,7,7-trifluoro-2,2-dimethylheptan-3-one

C11H19F3O2 — CID 10562016

IUPAC5-ethoxy-7,7,7-trifluoro-2,2-dimethylheptan-3-one
SMILESCCOC(CC(=O)C(C)(C)C)CC(F)(F)F
InChIInChI=1S/C11H19F3O2/c1-5-16-8(7-11(12,13)14)6-9(15)10(2,3)4/h8H,5-7H2,1-4H3
InChIKeyXWSOSPFBXOQHIV-UHFFFAOYSA-N
MW240.26 g/mol
LogP3.35
Rot. Bonds5

About 5-ethoxy-7,7,7-trifluoro-2,2-dimethylheptan-3-one

5-ethoxy-7,7,7-trifluoro-2,2-dimethylheptan-3-one (PubChem CID 10562016) has the molecular formula C11H19F3O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is 5-ethoxy-7,7,7-trifluoro-2,2-dimethylheptan-3-one.

Molecular Properties

Compound Name5-ethoxy-7,7,7-trifluoro-2,2-dimethylheptan-3-one
PubChem CID10562016
Molecular FormulaC11H19F3O2
Molecular Weight240.26 g/mol
Exact Mass240.13
IUPAC Name5-ethoxy-7,7,7-trifluoro-2,2-dimethylheptan-3-one
SMILESCCOC(CC(=O)C(C)(C)C)CC(F)(F)F
InChIInChI=1S/C11H19F3O2/c1-5-16-8(7-11(12,13)14)6-9(15)10(2,3)4/h8H,5-7H2,1-4H3
InChIKeyXWSOSPFBXOQHIV-UHFFFAOYSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-7,7,7-trifluoro-2,2-dimethylheptan-3-one?
The IUPAC name of 5-ethoxy-7,7,7-trifluoro-2,2-dimethylheptan-3-one (CID 10562016) is 5-ethoxy-7,7,7-trifluoro-2,2-dimethylheptan-3-one.
What is the SMILES notation for 5-ethoxy-7,7,7-trifluoro-2,2-dimethylheptan-3-one?
The canonical SMILES for 5-ethoxy-7,7,7-trifluoro-2,2-dimethylheptan-3-one is CCOC(CC(=O)C(C)(C)C)CC(F)(F)F.
What is the InChIKey of 5-ethoxy-7,7,7-trifluoro-2,2-dimethylheptan-3-one?
The InChIKey is XWSOSPFBXOQHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3O2/c1-5-16-8(7-11(12,13)14)6-9(15)10(2,3)4/h8H,5-7H2,1-4H3.
What are the key properties of 5-ethoxy-7,7,7-trifluoro-2,2-dimethylheptan-3-one?
5-ethoxy-7,7,7-trifluoro-2,2-dimethylheptan-3-one has a molecular weight of 240.26 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-7,7,7-trifluoro-2,2-dimethylheptan-3-one is sourced from PubChem (CID 10562016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).