[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate

C19H21F15O2 — CID 21033005

IUPAC[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC(C1CCC(C(C)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H21F15O2/c1-4-12(2,15(20,21)22)11(35)36-14(18(29,30)31,19(32,33)34)10-7-5-9(6-8-10)13(3,16(23,24)25)17(26,27)28/h9-10H,4-8H2,1-3H3
InChIKeyIMPREHVZDZELIY-UHFFFAOYSA-N
MW566.35 g/mol
LogP8.31
Rot. Bonds5

About [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate

[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 21033005) has the molecular formula C19H21F15O2 and a molecular weight of 566.35 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID21033005
Molecular FormulaC19H21F15O2
Molecular Weight566.35 g/mol
Exact Mass566.13
IUPAC Name[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC(C1CCC(C(C)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H21F15O2/c1-4-12(2,15(20,21)22)11(35)36-14(18(29,30)31,19(32,33)34)10-7-5-9(6-8-10)13(3,16(23,24)25)17(26,27)28/h9-10H,4-8H2,1-3H3
InChIKeyIMPREHVZDZELIY-UHFFFAOYSA-N
XLogP8.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.35
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate (CID 21033005) is [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC(C1CCC(C(C)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is IMPREHVZDZELIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F15O2/c1-4-12(2,15(20,21)22)11(35)36-14(18(29,30)31,19(32,33)34)10-7-5-9(6-8-10)13(3,16(23,24)25)17(26,27)28/h9-10H,4-8H2,1-3H3.
What are the key properties of [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate?
[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 566.35 g/mol, XLogP of 8.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 21033005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).