5-fluoro-2,4-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol

C12H5F13O3 — CID 3920204

IUPAC5-fluoro-2,4-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol
SMILESOc1cc(F)c(C(O)(C(F)(F)F)C(F)(F)F)cc1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H5F13O3/c13-5-2-6(26)4(8(28,11(20,21)22)12(23,24)25)1-3(5)7(27,9(14,15)16)10(17,18)19/h1-2,26-28H
InChIKeySRCIPCBMDVGBKL-UHFFFAOYSA-N
MW444.14 g/mol
LogP4.16
Rot. Bonds2

About 5-fluoro-2,4-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol

5-fluoro-2,4-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol (PubChem CID 3920204) has the molecular formula C12H5F13O3 and a molecular weight of 444.14 g/mol. Its IUPAC name is 5-fluoro-2,4-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol.

Molecular Properties

Compound Name5-fluoro-2,4-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol
PubChem CID3920204
Molecular FormulaC12H5F13O3
Molecular Weight444.14 g/mol
Exact Mass444.00
IUPAC Name5-fluoro-2,4-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol
SMILESOc1cc(F)c(C(O)(C(F)(F)F)C(F)(F)F)cc1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H5F13O3/c13-5-2-6(26)4(8(28,11(20,21)22)12(23,24)25)1-3(5)7(27,9(14,15)16)10(17,18)19/h1-2,26-28H
InChIKeySRCIPCBMDVGBKL-UHFFFAOYSA-N
XLogP4.16
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.14
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2,4-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol?
The IUPAC name of 5-fluoro-2,4-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol (CID 3920204) is 5-fluoro-2,4-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol.
What is the SMILES notation for 5-fluoro-2,4-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol?
The canonical SMILES for 5-fluoro-2,4-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol is Oc1cc(F)c(C(O)(C(F)(F)F)C(F)(F)F)cc1C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5-fluoro-2,4-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol?
The InChIKey is SRCIPCBMDVGBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F13O3/c13-5-2-6(26)4(8(28,11(20,21)22)12(23,24)25)1-3(5)7(27,9(14,15)16)10(17,18)19/h1-2,26-28H.
What are the key properties of 5-fluoro-2,4-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol?
5-fluoro-2,4-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol has a molecular weight of 444.14 g/mol, XLogP of 4.16, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2,4-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol is sourced from PubChem (CID 3920204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).