1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]hexan-3-one

C15H22F6O2 — CID 89187177

IUPAC1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]hexan-3-one
SMILESCCCC(=O)CCC1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C15H22F6O2/c1-2-3-12(22)9-6-10-4-7-11(8-5-10)13(23,14(16,17)18)15(19,20)21/h10-11,23H,2-9H2,1H3
InChIKeyAGOPLHZSOONYJV-UHFFFAOYSA-N
MW348.33 g/mol
LogP4.80
Rot. Bonds6

About 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]hexan-3-one

1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]hexan-3-one (PubChem CID 89187177) has the molecular formula C15H22F6O2 and a molecular weight of 348.33 g/mol. Its IUPAC name is 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]hexan-3-one.

Molecular Properties

Compound Name1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]hexan-3-one
PubChem CID89187177
Molecular FormulaC15H22F6O2
Molecular Weight348.33 g/mol
Exact Mass348.15
IUPAC Name1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]hexan-3-one
SMILESCCCC(=O)CCC1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C15H22F6O2/c1-2-3-12(22)9-6-10-4-7-11(8-5-10)13(23,14(16,17)18)15(19,20)21/h10-11,23H,2-9H2,1H3
InChIKeyAGOPLHZSOONYJV-UHFFFAOYSA-N
XLogP4.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]hexan-3-one?
The IUPAC name of 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]hexan-3-one (CID 89187177) is 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]hexan-3-one.
What is the SMILES notation for 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]hexan-3-one?
The canonical SMILES for 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]hexan-3-one is CCCC(=O)CCC1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]hexan-3-one?
The InChIKey is AGOPLHZSOONYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F6O2/c1-2-3-12(22)9-6-10-4-7-11(8-5-10)13(23,14(16,17)18)15(19,20)21/h10-11,23H,2-9H2,1H3.
What are the key properties of 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]hexan-3-one?
1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]hexan-3-one has a molecular weight of 348.33 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]hexan-3-one is sourced from PubChem (CID 89187177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).