1-(2,2,2-trifluoroethoxy)heptan-4-one

C9H15F3O2 — CID 61490504

IUPAC1-(2,2,2-trifluoroethoxy)heptan-4-one
SMILESCCCC(=O)CCCOCC(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-2-4-8(13)5-3-6-14-7-9(10,11)12/h2-7H2,1H3
InChIKeyUSCOVTQLLNHXOV-UHFFFAOYSA-N
MW212.21 g/mol
LogP2.71
Rot. Bonds7

About 1-(2,2,2-trifluoroethoxy)heptan-4-one

1-(2,2,2-trifluoroethoxy)heptan-4-one (PubChem CID 61490504) has the molecular formula C9H15F3O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethoxy)heptan-4-one.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethoxy)heptan-4-one
PubChem CID61490504
Molecular FormulaC9H15F3O2
Molecular Weight212.21 g/mol
Exact Mass212.10
IUPAC Name1-(2,2,2-trifluoroethoxy)heptan-4-one
SMILESCCCC(=O)CCCOCC(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-2-4-8(13)5-3-6-14-7-9(10,11)12/h2-7H2,1H3
InChIKeyUSCOVTQLLNHXOV-UHFFFAOYSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

9-(2,2,2-trifluoroethoxy)nonan-4-one
CID 64502644
1-(2,2,2-trifluoroethoxy)nonan-3-one
CID 103146875
1-bromo-8-(2,2,2-trifluoroethoxy)octan-4-one
CID 106798772
1-(3-methylbutoxy)heptan-4-one
CID 61484387
ethane;1-(2,2,2-trifluoroethoxy)butane
CID 170752039
6-(2,2,2-trifluoroethoxy)hexan-2-one
CID 43793499
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-oxoheptoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 165011852
1-propoxyhenicosan-4-one
CID 157232243
1,3-bis(2,2,2-trifluoroethoxy)propane
CID 57255720
1-bromo-7-[2-(2-butoxyethoxy)ethoxy]heptan-4-one
CID 106798945
5-(2-butoxyethoxy)-1,1,1-trifluoropentan-2-one
CID 157126215
2-methyl-2-propyl-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 55106871

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethoxy)heptan-4-one?
The IUPAC name of 1-(2,2,2-trifluoroethoxy)heptan-4-one (CID 61490504) is 1-(2,2,2-trifluoroethoxy)heptan-4-one.
What is the SMILES notation for 1-(2,2,2-trifluoroethoxy)heptan-4-one?
The canonical SMILES for 1-(2,2,2-trifluoroethoxy)heptan-4-one is CCCC(=O)CCCOCC(F)(F)F.
What is the InChIKey of 1-(2,2,2-trifluoroethoxy)heptan-4-one?
The InChIKey is USCOVTQLLNHXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O2/c1-2-4-8(13)5-3-6-14-7-9(10,11)12/h2-7H2,1H3.
What are the key properties of 1-(2,2,2-trifluoroethoxy)heptan-4-one?
1-(2,2,2-trifluoroethoxy)heptan-4-one has a molecular weight of 212.21 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethoxy)heptan-4-one is sourced from PubChem (CID 61490504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).