[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

C19H24F12O5 — CID 58205790

IUPAC[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
SMILESCCC(C)(C(=O)OCOC1CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C19H24F12O5/c1-4-13(2,16(20,21)22)12(32)36-8-35-11-6-9(14(3,33)17(23,24)25)5-10(7-11)15(34,18(26,27)28)19(29,30)31/h9-11,33-34H,4-8H2,1-3H3
InChIKeyQZDNBVODBVFBAM-UHFFFAOYSA-N
MW560.37 g/mol
LogP5.44
Rot. Bonds7

About [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

[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 (PubChem CID 58205790) has the molecular formula C19H24F12O5 and a molecular weight of 560.37 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID58205790
Molecular FormulaC19H24F12O5
Molecular Weight560.37 g/mol
Exact Mass560.14
IUPAC Name[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
SMILESCCC(C)(C(=O)OCOC1CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C19H24F12O5/c1-4-13(2,16(20,21)22)12(32)36-8-35-11-6-9(14(3,33)17(23,24)25)5-10(7-11)15(34,18(26,27)28)19(29,30)31/h9-11,33-34H,4-8H2,1-3H3
InChIKeyQZDNBVODBVFBAM-UHFFFAOYSA-N
XLogP5.44
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.37
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC(C)(C(=O)OCOC1CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is QZDNBVODBVFBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F12O5/c1-4-13(2,16(20,21)22)12(32)36-8-35-11-6-9(14(3,33)17(23,24)25)5-10(7-11)15(34,18(26,27)28)19(29,30)31/h9-11,33-34H,4-8H2,1-3H3.
What are the key properties of [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?
[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 has a molecular weight of 560.37 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 58205790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).