1-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-1-(1-propoxyethoxy)cyclohexane

C16H27F5O2 — CID 142139372

IUPAC1-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-1-(1-propoxyethoxy)cyclohexane
SMILESCCCOC(C)OC1(C(F)(F)C(F)(F)F)CCCCC1C(C)C
InChIInChI=1S/C16H27F5O2/c1-5-10-22-12(4)23-14(15(17,18)16(19,20)21)9-7-6-8-13(14)11(2)3/h11-13H,5-10H2,1-4H3
InChIKeyKGLYXNIBDFXUGK-UHFFFAOYSA-N
MW346.38 g/mol
LogP5.56
Rot. Bonds7

About 1-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-1-(1-propoxyethoxy)cyclohexane

1-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-1-(1-propoxyethoxy)cyclohexane (PubChem CID 142139372) has the molecular formula C16H27F5O2 and a molecular weight of 346.38 g/mol. Its IUPAC name is 1-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-1-(1-propoxyethoxy)cyclohexane.

Molecular Properties

Compound Name1-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-1-(1-propoxyethoxy)cyclohexane
PubChem CID142139372
Molecular FormulaC16H27F5O2
Molecular Weight346.38 g/mol
Exact Mass346.19
IUPAC Name1-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-1-(1-propoxyethoxy)cyclohexane
SMILESCCCOC(C)OC1(C(F)(F)C(F)(F)F)CCCCC1C(C)C
InChIInChI=1S/C16H27F5O2/c1-5-10-22-12(4)23-14(15(17,18)16(19,20)21)9-7-6-8-13(14)11(2)3/h11-13H,5-10H2,1-4H3
InChIKeyKGLYXNIBDFXUGK-UHFFFAOYSA-N
XLogP5.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.38
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

[1,1,1-Trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxymethylcyclohexane
CID 20743930
4-[2-(1-Ethoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile
CID 23405464
4-[2-(1-Methoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile
CID 23405466
2-[3-(1-Ethoxyethoxy)-4,4,4-trifluoro-3-(trifluoromethyl)butyl]-6-propan-2-ylbicyclo[2.2.1]heptane
CID 57611467
2-[(1,1,1,3,3,3-Hexafluoro-2-methylpropan-2-yl)oxymethoxy]-4-methyl-1-propan-2-ylcyclohexane
CID 57806665
1-[(1,1,1,3,3,3-Hexafluoro-2-methylpropan-2-yl)oxymethoxy]-2-propan-2-ylcyclohexane
CID 58761418
4-Methyl-1-propan-2-yl-2-[[3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl]oxymethoxy]cyclohexane
CID 58761453
4-Methyl-1-propan-2-yl-2-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxymethoxy]cyclohexane
CID 58761463
1-Butan-2-yl-3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane
CID 58823492
1-Butan-2-yl-4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane
CID 58823661
1-Butan-2-yl-4-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]cyclohexane
CID 58840383
1-Butan-2-yl-4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexane
CID 58840386

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-1-(1-propoxyethoxy)cyclohexane?
The IUPAC name of 1-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-1-(1-propoxyethoxy)cyclohexane (CID 142139372) is 1-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-1-(1-propoxyethoxy)cyclohexane.
What is the SMILES notation for 1-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-1-(1-propoxyethoxy)cyclohexane?
The canonical SMILES for 1-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-1-(1-propoxyethoxy)cyclohexane is CCCOC(C)OC1(C(F)(F)C(F)(F)F)CCCCC1C(C)C.
What is the InChIKey of 1-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-1-(1-propoxyethoxy)cyclohexane?
The InChIKey is KGLYXNIBDFXUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F5O2/c1-5-10-22-12(4)23-14(15(17,18)16(19,20)21)9-7-6-8-13(14)11(2)3/h11-13H,5-10H2,1-4H3.
What are the key properties of 1-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-1-(1-propoxyethoxy)cyclohexane?
1-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-1-(1-propoxyethoxy)cyclohexane has a molecular weight of 346.38 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-1-(1-propoxyethoxy)cyclohexane is sourced from PubChem (CID 142139372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).