1-cyclohexyl-3-ethoxy-4,4,5,5,6,6,6-heptafluorohexan-2-one

C14H19F7O2 — CID 10405737

IUPAC1-cyclohexyl-3-ethoxy-4,4,5,5,6,6,6-heptafluorohexan-2-one
SMILESCCOC(C(=O)CC1CCCCC1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H19F7O2/c1-2-23-11(10(22)8-9-6-4-3-5-7-9)12(15,16)13(17,18)14(19,20)21/h9,11H,2-8H2,1H3
InChIKeyPMLVQKXUINMCHU-UHFFFAOYSA-N
MW352.29 g/mol
LogP4.76
Rot. Bonds7

About 1-cyclohexyl-3-ethoxy-4,4,5,5,6,6,6-heptafluorohexan-2-one

1-cyclohexyl-3-ethoxy-4,4,5,5,6,6,6-heptafluorohexan-2-one (PubChem CID 10405737) has the molecular formula C14H19F7O2 and a molecular weight of 352.29 g/mol. Its IUPAC name is 1-cyclohexyl-3-ethoxy-4,4,5,5,6,6,6-heptafluorohexan-2-one.

Molecular Properties

Compound Name1-cyclohexyl-3-ethoxy-4,4,5,5,6,6,6-heptafluorohexan-2-one
PubChem CID10405737
Molecular FormulaC14H19F7O2
Molecular Weight352.29 g/mol
Exact Mass352.13
IUPAC Name1-cyclohexyl-3-ethoxy-4,4,5,5,6,6,6-heptafluorohexan-2-one
SMILESCCOC(C(=O)CC1CCCCC1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H19F7O2/c1-2-23-11(10(22)8-9-6-4-3-5-7-9)12(15,16)13(17,18)14(19,20)21/h9,11H,2-8H2,1H3
InChIKeyPMLVQKXUINMCHU-UHFFFAOYSA-N
XLogP4.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-ethoxy-4,4,5,5,6,6,6-heptafluorohexan-2-one?
The IUPAC name of 1-cyclohexyl-3-ethoxy-4,4,5,5,6,6,6-heptafluorohexan-2-one (CID 10405737) is 1-cyclohexyl-3-ethoxy-4,4,5,5,6,6,6-heptafluorohexan-2-one.
What is the SMILES notation for 1-cyclohexyl-3-ethoxy-4,4,5,5,6,6,6-heptafluorohexan-2-one?
The canonical SMILES for 1-cyclohexyl-3-ethoxy-4,4,5,5,6,6,6-heptafluorohexan-2-one is CCOC(C(=O)CC1CCCCC1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-cyclohexyl-3-ethoxy-4,4,5,5,6,6,6-heptafluorohexan-2-one?
The InChIKey is PMLVQKXUINMCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F7O2/c1-2-23-11(10(22)8-9-6-4-3-5-7-9)12(15,16)13(17,18)14(19,20)21/h9,11H,2-8H2,1H3.
What are the key properties of 1-cyclohexyl-3-ethoxy-4,4,5,5,6,6,6-heptafluorohexan-2-one?
1-cyclohexyl-3-ethoxy-4,4,5,5,6,6,6-heptafluorohexan-2-one has a molecular weight of 352.29 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-ethoxy-4,4,5,5,6,6,6-heptafluorohexan-2-one is sourced from PubChem (CID 10405737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).