2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]cyclohexyl]propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate

C27H40F12O6 — CID 58205862

IUPAC2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]cyclohexyl]propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCOCOC(C)(C1CC(C(C)(C)OC(=O)C(C)(CC)C(F)(F)F)CC(C(OCOCC)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C27H40F12O6/c1-8-21(6,24(28,29)30)19(40)45-20(4,5)16-11-17(22(7,25(31,32)33)43-14-41-9-2)13-18(12-16)23(26(34,35)36,27(37,38)39)44-15-42-10-3/h16-18H,8-15H2,1-7H3
InChIKeyHBRIONPKMSADDV-UHFFFAOYSA-N
MW688.59 g/mol
LogP8.52
Rot. Bonds14

About 2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]cyclohexyl]propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate

2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]cyclohexyl]propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 58205862) has the molecular formula C27H40F12O6 and a molecular weight of 688.59 g/mol. Its IUPAC name is 2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]cyclohexyl]propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]cyclohexyl]propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID58205862
Molecular FormulaC27H40F12O6
Molecular Weight688.59 g/mol
Exact Mass688.26
IUPAC Name2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]cyclohexyl]propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCOCOC(C)(C1CC(C(C)(C)OC(=O)C(C)(CC)C(F)(F)F)CC(C(OCOCC)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C27H40F12O6/c1-8-21(6,24(28,29)30)19(40)45-20(4,5)16-11-17(22(7,25(31,32)33)43-14-41-9-2)13-18(12-16)23(26(34,35)36,27(37,38)39)44-15-42-10-3/h16-18H,8-15H2,1-7H3
InChIKeyHBRIONPKMSADDV-UHFFFAOYSA-N
XLogP8.52
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.59
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]cyclohexyl]propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of 2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]cyclohexyl]propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate (CID 58205862) is 2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]cyclohexyl]propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for 2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]cyclohexyl]propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for 2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]cyclohexyl]propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate is CCOCOC(C)(C1CC(C(C)(C)OC(=O)C(C)(CC)C(F)(F)F)CC(C(OCOCC)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F.
What is the InChIKey of 2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]cyclohexyl]propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is HBRIONPKMSADDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40F12O6/c1-8-21(6,24(28,29)30)19(40)45-20(4,5)16-11-17(22(7,25(31,32)33)43-14-41-9-2)13-18(12-16)23(26(34,35)36,27(37,38)39)44-15-42-10-3/h16-18H,8-15H2,1-7H3.
What are the key properties of 2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]cyclohexyl]propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate?
2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]cyclohexyl]propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 688.59 g/mol, XLogP of 8.52, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]cyclohexyl]propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 58205862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).