[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate

C18H24F10O4 — CID 58205768

IUPAC[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC1(C)CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C18H24F10O4/c1-5-13(3,19)11(29)32-12(2)7-9(14(4,30)16(20,21)22)6-10(8-12)15(31,17(23,24)25)18(26,27)28/h9-10,30-31H,5-8H2,1-4H3
InChIKeyPBVABMPITJSDFL-UHFFFAOYSA-N
MW494.37 g/mol
LogP5.01
Rot. Bonds5

About [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate

[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate (PubChem CID 58205768) has the molecular formula C18H24F10O4 and a molecular weight of 494.37 g/mol. Its IUPAC name is [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate.

Molecular Properties

Compound Name[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate
PubChem CID58205768
Molecular FormulaC18H24F10O4
Molecular Weight494.37 g/mol
Exact Mass494.15
IUPAC Name[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC1(C)CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C18H24F10O4/c1-5-13(3,19)11(29)32-12(2)7-9(14(4,30)16(20,21)22)6-10(8-12)15(31,17(23,24)25)18(26,27)28/h9-10,30-31H,5-8H2,1-4H3
InChIKeyPBVABMPITJSDFL-UHFFFAOYSA-N
XLogP5.01
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.37
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate with MolForge

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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)-1-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate?
The IUPAC name of [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate (CID 58205768) is [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate.
What is the SMILES notation for [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate?
The canonical SMILES for [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate is CCC(C)(F)C(=O)OC1(C)CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate?
The InChIKey is PBVABMPITJSDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F10O4/c1-5-13(3,19)11(29)32-12(2)7-9(14(4,30)16(20,21)22)6-10(8-12)15(31,17(23,24)25)18(26,27)28/h9-10,30-31H,5-8H2,1-4H3.
What are the key properties of [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate?
[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate has a molecular weight of 494.37 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate is sourced from PubChem (CID 58205768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).