2-[3-(1-ethoxyethoxy)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C16H23F9O4 — CID 58388546

IUPAC2-[3-(1-ethoxyethoxy)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCOC(C)OC1CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C16H23F9O4/c1-4-28-8(2)29-11-6-9(12(3,26)14(17,18)19)5-10(7-11)13(27,15(20,21)22)16(23,24)25/h8-11,26-27H,4-7H2,1-3H3
InChIKeyWGNMDUZFHZKWQQ-UHFFFAOYSA-N
MW450.34 g/mol
LogP4.34
Rot. Bonds6

About 2-[3-(1-ethoxyethoxy)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[3-(1-ethoxyethoxy)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 58388546) has the molecular formula C16H23F9O4 and a molecular weight of 450.34 g/mol. Its IUPAC name is 2-[3-(1-ethoxyethoxy)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[3-(1-ethoxyethoxy)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID58388546
Molecular FormulaC16H23F9O4
Molecular Weight450.34 g/mol
Exact Mass450.15
IUPAC Name2-[3-(1-ethoxyethoxy)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCOC(C)OC1CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C16H23F9O4/c1-4-28-8(2)29-11-6-9(12(3,26)14(17,18)19)5-10(7-11)13(27,15(20,21)22)16(23,24)25/h8-11,26-27H,4-7H2,1-3H3
InChIKeyWGNMDUZFHZKWQQ-UHFFFAOYSA-N
XLogP4.34
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-Butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 21053286
1-Butan-2-yl-3,5-bis[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane
CID 21053294
2-[3-Butan-2-yl-5-[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 21053311
2-[3-Butan-2-yloxy-5-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 23597946
2-[3-Ethenoxy-5-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 23597951
[3-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-5-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 23597954
1,1,1,3,3,3-Hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2-methylbutan-2-yloxy)cyclohexyl]propan-2-ol
CID 57777049
2-[3-Butan-2-yloxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 57777052
1-[2-(Ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-[1,1,1,3,3,3-hexafluoro-2-(2-fluoroethoxymethoxy)propan-2-yl]cyclohexane
CID 57841680
[3-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxymethyl 2-methyl-2-(trifluoromethyl)butanoate
CID 58205790
1,1,1-Trifluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol
CID 58205868
2-[3-(1-Ethoxyethoxy)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 58720464

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-ethoxyethoxy)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[3-(1-ethoxyethoxy)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 58388546) is 2-[3-(1-ethoxyethoxy)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[3-(1-ethoxyethoxy)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[3-(1-ethoxyethoxy)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCOC(C)OC1CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of 2-[3-(1-ethoxyethoxy)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is WGNMDUZFHZKWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F9O4/c1-4-28-8(2)29-11-6-9(12(3,26)14(17,18)19)5-10(7-11)13(27,15(20,21)22)16(23,24)25/h8-11,26-27H,4-7H2,1-3H3.
What are the key properties of 2-[3-(1-ethoxyethoxy)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[3-(1-ethoxyethoxy)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 450.34 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-ethoxyethoxy)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 58388546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).