5,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)bicyclo[2.2.1]heptan-2-ol

C13H12F12O3 — CID 20760927

IUPAC5,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)bicyclo[2.2.1]heptan-2-ol
SMILESOC1CC2CC1C(C(O)(C(F)(F)F)C(F)(F)F)C2C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H12F12O3/c14-10(15,16)8(27,11(17,18)19)6-3-1-4(5(26)2-3)7(6)9(28,12(20,21)22)13(23,24)25/h3-7,26-28H,1-2H2
InChIKeyRJPYMQIDXTZTLB-UHFFFAOYSA-N
MW444.21 g/mol
LogP3.33
Rot. Bonds2

About 5,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)bicyclo[2.2.1]heptan-2-ol

5,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)bicyclo[2.2.1]heptan-2-ol (PubChem CID 20760927) has the molecular formula C13H12F12O3 and a molecular weight of 444.21 g/mol. Its IUPAC name is 5,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name5,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)bicyclo[2.2.1]heptan-2-ol
PubChem CID20760927
Molecular FormulaC13H12F12O3
Molecular Weight444.21 g/mol
Exact Mass444.06
IUPAC Name5,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)bicyclo[2.2.1]heptan-2-ol
SMILESOC1CC2CC1C(C(O)(C(F)(F)F)C(F)(F)F)C2C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H12F12O3/c14-10(15,16)8(27,11(17,18)19)6-3-1-4(5(26)2-3)7(6)9(28,12(20,21)22)13(23,24)25/h3-7,26-28H,1-2H2
InChIKeyRJPYMQIDXTZTLB-UHFFFAOYSA-N
XLogP3.33
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.21
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of 5,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)bicyclo[2.2.1]heptan-2-ol (CID 20760927) is 5,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for 5,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for 5,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)bicyclo[2.2.1]heptan-2-ol is OC1CC2CC1C(C(O)(C(F)(F)F)C(F)(F)F)C2C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)bicyclo[2.2.1]heptan-2-ol?
The InChIKey is RJPYMQIDXTZTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F12O3/c14-10(15,16)8(27,11(17,18)19)6-3-1-4(5(26)2-3)7(6)9(28,12(20,21)22)13(23,24)25/h3-7,26-28H,1-2H2.
What are the key properties of 5,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)bicyclo[2.2.1]heptan-2-ol?
5,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)bicyclo[2.2.1]heptan-2-ol has a molecular weight of 444.21 g/mol, XLogP of 3.33, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 20760927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).