3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol

C12H9F9O3 — CID 58388534

IUPAC3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol
SMILESCC(O)(c1cc(O)cc(C(O)(C(F)(F)F)C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C12H9F9O3/c1-8(23,10(13,14)15)5-2-6(4-7(22)3-5)9(24,11(16,17)18)12(19,20)21/h2-4,22-24H,1H3
InChIKeyCZWLAPBBXPWWRX-UHFFFAOYSA-N
MW372.18 g/mol
LogP3.47
Rot. Bonds2

About 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol

3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol (PubChem CID 58388534) has the molecular formula C12H9F9O3 and a molecular weight of 372.18 g/mol. Its IUPAC name is 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol.

Molecular Properties

Compound Name3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol
PubChem CID58388534
Molecular FormulaC12H9F9O3
Molecular Weight372.18 g/mol
Exact Mass372.04
IUPAC Name3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol
SMILESCC(O)(c1cc(O)cc(C(O)(C(F)(F)F)C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C12H9F9O3/c1-8(23,10(13,14)15)5-2-6(4-7(22)3-5)9(24,11(16,17)18)12(19,20)21/h2-4,22-24H,1H3
InChIKeyCZWLAPBBXPWWRX-UHFFFAOYSA-N
XLogP3.47
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.18
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol?
The IUPAC name of 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol (CID 58388534) is 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol.
What is the SMILES notation for 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol?
The canonical SMILES for 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol is CC(O)(c1cc(O)cc(C(O)(C(F)(F)F)C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol?
The InChIKey is CZWLAPBBXPWWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F9O3/c1-8(23,10(13,14)15)5-2-6(4-7(22)3-5)9(24,11(16,17)18)12(19,20)21/h2-4,22-24H,1H3.
What are the key properties of 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol?
3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol has a molecular weight of 372.18 g/mol, XLogP of 3.47, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol is sourced from PubChem (CID 58388534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).