4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexane-1,3-diol

C9H12F6O3 — CID 86658021

IUPAC4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexane-1,3-diol
SMILESOC1CCC(C(O)(C(F)(F)F)C(F)(F)F)C(O)C1
InChIInChI=1S/C9H12F6O3/c10-8(11,12)7(18,9(13,14)15)5-2-1-4(16)3-6(5)17/h4-6,16-18H,1-3H2
InChIKeyXKHDWFNHVJMJPR-UHFFFAOYSA-N
MW282.18 g/mol
LogP1.36
Rot. Bonds1

About 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexane-1,3-diol

4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexane-1,3-diol (PubChem CID 86658021) has the molecular formula C9H12F6O3 and a molecular weight of 282.18 g/mol. Its IUPAC name is 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexane-1,3-diol.

Molecular Properties

Compound Name4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexane-1,3-diol
PubChem CID86658021
Molecular FormulaC9H12F6O3
Molecular Weight282.18 g/mol
Exact Mass282.07
IUPAC Name4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexane-1,3-diol
SMILESOC1CCC(C(O)(C(F)(F)F)C(F)(F)F)C(O)C1
InChIInChI=1S/C9H12F6O3/c10-8(11,12)7(18,9(13,14)15)5-2-1-4(16)3-6(5)17/h4-6,16-18H,1-3H2
InChIKeyXKHDWFNHVJMJPR-UHFFFAOYSA-N
XLogP1.36
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexane-1,3-diol?
The IUPAC name of 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexane-1,3-diol (CID 86658021) is 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexane-1,3-diol.
What is the SMILES notation for 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexane-1,3-diol?
The canonical SMILES for 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexane-1,3-diol is OC1CCC(C(O)(C(F)(F)F)C(F)(F)F)C(O)C1.
What is the InChIKey of 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexane-1,3-diol?
The InChIKey is XKHDWFNHVJMJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F6O3/c10-8(11,12)7(18,9(13,14)15)5-2-1-4(16)3-6(5)17/h4-6,16-18H,1-3H2.
What are the key properties of 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexane-1,3-diol?
4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexane-1,3-diol has a molecular weight of 282.18 g/mol, XLogP of 1.36, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexane-1,3-diol is sourced from PubChem (CID 86658021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).