1,1,1,3,3-pentafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]butan-2-ol

C13H9F11O2 — CID 156598959

IUPAC1,1,1,3,3-pentafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]butan-2-ol
SMILESCC(F)(F)C(O)(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C13H9F11O2/c1-8(14,15)9(25,11(16,17)18)6-2-4-7(5-3-6)10(26,12(19,20)21)13(22,23)24/h2-5,25-26H,1H3
InChIKeyGPXRDAQTFCJLLU-UHFFFAOYSA-N
MW406.19 g/mol
LogP4.40
Rot. Bonds3

About 1,1,1,3,3-pentafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]butan-2-ol

1,1,1,3,3-pentafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]butan-2-ol (PubChem CID 156598959) has the molecular formula C13H9F11O2 and a molecular weight of 406.19 g/mol. Its IUPAC name is 1,1,1,3,3-pentafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]butan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3-pentafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]butan-2-ol
PubChem CID156598959
Molecular FormulaC13H9F11O2
Molecular Weight406.19 g/mol
Exact Mass406.04
IUPAC Name1,1,1,3,3-pentafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]butan-2-ol
SMILESCC(F)(F)C(O)(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C13H9F11O2/c1-8(14,15)9(25,11(16,17)18)6-2-4-7(5-3-6)10(26,12(19,20)21)13(22,23)24/h2-5,25-26H,1H3
InChIKeyGPXRDAQTFCJLLU-UHFFFAOYSA-N
XLogP4.40
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.19
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3-pentafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]butan-2-ol?
The IUPAC name of 1,1,1,3,3-pentafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]butan-2-ol (CID 156598959) is 1,1,1,3,3-pentafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]butan-2-ol.
What is the SMILES notation for 1,1,1,3,3-pentafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]butan-2-ol?
The canonical SMILES for 1,1,1,3,3-pentafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]butan-2-ol is CC(F)(F)C(O)(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3-pentafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]butan-2-ol?
The InChIKey is GPXRDAQTFCJLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F11O2/c1-8(14,15)9(25,11(16,17)18)6-2-4-7(5-3-6)10(26,12(19,20)21)13(22,23)24/h2-5,25-26H,1H3.
What are the key properties of 1,1,1,3,3-pentafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]butan-2-ol?
1,1,1,3,3-pentafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]butan-2-ol has a molecular weight of 406.19 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3-pentafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]butan-2-ol is sourced from PubChem (CID 156598959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).