[2-[4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 3,3,3-trifluoro-2-methylpropanoate

C19H21F15O4 — CID 89363104

IUPAC[2-[4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 3,3,3-trifluoro-2-methylpropanoate
SMILESCCOCOC(C1CCC(C(OC(=O)C(C)C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H21F15O4/c1-3-36-8-37-13(16(23,24)25,17(26,27)28)10-4-6-11(7-5-10)14(18(29,30)31,19(32,33)34)38-12(35)9(2)15(20,21)22/h9-11H,3-8H2,1-2H3
InChIKeyYEAKYOQGLPOKDY-UHFFFAOYSA-N
MW598.34 g/mol
LogP7.27
Rot. Bonds8

About [2-[4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 3,3,3-trifluoro-2-methylpropanoate

[2-[4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 3,3,3-trifluoro-2-methylpropanoate (PubChem CID 89363104) has the molecular formula C19H21F15O4 and a molecular weight of 598.34 g/mol. Its IUPAC name is [2-[4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

Compound Name[2-[4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 3,3,3-trifluoro-2-methylpropanoate
PubChem CID89363104
Molecular FormulaC19H21F15O4
Molecular Weight598.34 g/mol
Exact Mass598.12
IUPAC Name[2-[4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 3,3,3-trifluoro-2-methylpropanoate
SMILESCCOCOC(C1CCC(C(OC(=O)C(C)C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H21F15O4/c1-3-36-8-37-13(16(23,24)25,17(26,27)28)10-4-6-11(7-5-10)14(18(29,30)31,19(32,33)34)38-12(35)9(2)15(20,21)22/h9-11H,3-8H2,1-2H3
InChIKeyYEAKYOQGLPOKDY-UHFFFAOYSA-N
XLogP7.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.34
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 3,3,3-trifluoro-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[2-(5-Propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]ethyl 2,2,3,3,3-pentafluoropropanoate
CID 20614982
2-[4-[5-(4-Fluorobutyl)-1,3-dioxan-2-yl]cyclohexyl]ethyl 2,2,3,3,3-pentafluoropropanoate
CID 20614987
2-[5-[4-(4-Fluorobutyl)cyclohexyl]-1,3-dioxan-2-yl]ethyl 2,2,3,3,3-pentafluoropropanoate
CID 20614992
2-[5-(4-Propylcyclohexyl)-1,3-dioxan-2-yl]ethyl 2,2,2-trifluoroacetate
CID 20614994
[4-[2-(5-Propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]methyl 2,2,2-trifluoroacetate
CID 20615079
[5-[2-(4-Ethylcyclohexyl)ethyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate
CID 20615261
[5-[4-(2,2-Difluoropropyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate
CID 20615273
[5-[4-(Methoxymethyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate
CID 20615301
[5-(4-Octylcyclohexyl)-1,3-dioxan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 20615303
[5-(4-Propylcyclohexyl)-1,3-dioxan-2-yl] 2,2,3,3,3-pentafluoropropanoate
CID 20615308
[5-[Difluoro-(4-propylcyclohexyl)methoxy]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate
CID 20615317
[2-[4-[2-[[3,5-Bis(trifluoromethyl)cyclohexyl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate
CID 20743901

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 3,3,3-trifluoro-2-methylpropanoate?
The IUPAC name of [2-[4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 3,3,3-trifluoro-2-methylpropanoate (CID 89363104) is [2-[4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 3,3,3-trifluoro-2-methylpropanoate.
What is the SMILES notation for [2-[4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 3,3,3-trifluoro-2-methylpropanoate?
The canonical SMILES for [2-[4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 3,3,3-trifluoro-2-methylpropanoate is CCOCOC(C1CCC(C(OC(=O)C(C)C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-[4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 3,3,3-trifluoro-2-methylpropanoate?
The InChIKey is YEAKYOQGLPOKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F15O4/c1-3-36-8-37-13(16(23,24)25,17(26,27)28)10-4-6-11(7-5-10)14(18(29,30)31,19(32,33)34)38-12(35)9(2)15(20,21)22/h9-11H,3-8H2,1-2H3.
What are the key properties of [2-[4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 3,3,3-trifluoro-2-methylpropanoate?
[2-[4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 598.34 g/mol, XLogP of 7.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 89363104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).