[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methylbutanoate

C17H20F12O3 — CID 20743919

IUPAC[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H20F12O3/c1-3-8(2)11(30)32-13(16(24,25)26,17(27,28)29)10-6-4-9(5-7-10)12(31,14(18,19)20)15(21,22)23/h8-10,31H,3-7H2,1-2H3
InChIKeyZEPFRPGDLUHDSO-UHFFFAOYSA-N
MW500.32 g/mol
LogP6.10
Rot. Bonds5

About [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methylbutanoate

[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methylbutanoate (PubChem CID 20743919) has the molecular formula C17H20F12O3 and a molecular weight of 500.32 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methylbutanoate
PubChem CID20743919
Molecular FormulaC17H20F12O3
Molecular Weight500.32 g/mol
Exact Mass500.12
IUPAC Name[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H20F12O3/c1-3-8(2)11(30)32-13(16(24,25)26,17(27,28)29)10-6-4-9(5-7-10)12(31,14(18,19)20)15(21,22)23/h8-10,31H,3-7H2,1-2H3
InChIKeyZEPFRPGDLUHDSO-UHFFFAOYSA-N
XLogP6.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.32
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methylbutanoate?
The IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methylbutanoate (CID 20743919) is [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methylbutanoate.
What is the SMILES notation for [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methylbutanoate?
The canonical SMILES for [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methylbutanoate is CCC(C)C(=O)OC(C1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)(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-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methylbutanoate?
The InChIKey is ZEPFRPGDLUHDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F12O3/c1-3-8(2)11(30)32-13(16(24,25)26,17(27,28)29)10-6-4-9(5-7-10)12(31,14(18,19)20)15(21,22)23/h8-10,31H,3-7H2,1-2H3.
What are the key properties of [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methylbutanoate?
[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methylbutanoate has a molecular weight of 500.32 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methylbutanoate is sourced from PubChem (CID 20743919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).