3-(2,3,4,5,6-pentafluorophenoxy)phenol

C12H5F5O2 — CID 60870285

IUPAC3-(2,3,4,5,6-pentafluorophenoxy)phenol
SMILESOc1cccc(Oc2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C12H5F5O2/c13-7-8(14)10(16)12(11(17)9(7)15)19-6-3-1-2-5(18)4-6/h1-4,18H
InChIKeySSBXWWULQGJMFI-UHFFFAOYSA-N
MW276.16 g/mol
LogP3.88
Rot. Bonds2

About 3-(2,3,4,5,6-pentafluorophenoxy)phenol

3-(2,3,4,5,6-pentafluorophenoxy)phenol (PubChem CID 60870285) has the molecular formula C12H5F5O2 and a molecular weight of 276.16 g/mol. Its IUPAC name is 3-(2,3,4,5,6-pentafluorophenoxy)phenol.

Molecular Properties

Compound Name3-(2,3,4,5,6-pentafluorophenoxy)phenol
PubChem CID60870285
Molecular FormulaC12H5F5O2
Molecular Weight276.16 g/mol
Exact Mass276.02
IUPAC Name3-(2,3,4,5,6-pentafluorophenoxy)phenol
SMILESOc1cccc(Oc2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C12H5F5O2/c13-7-8(14)10(16)12(11(17)9(7)15)19-6-3-1-2-5(18)4-6/h1-4,18H
InChIKeySSBXWWULQGJMFI-UHFFFAOYSA-N
XLogP3.88
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-Methoxyphenol
CID 9007
3-Phenoxyphenol
CID 12842
3,5-Dimethoxyphenol
CID 10383
3-Ethoxyphenol
CID 69306
1,3-Diphenoxybenzene
CID 76911
3-Butoxyphenol
CID 87876
Phenol, 3,3'-[1,2-ethanediylbis(oxy)]bis-
CID 109057
2,2',3-Trihydroxydiphenyl ether
CID 182886
Benzyl 3-hydroxyphenyl ether
CID 138048
3-(Prop-2-yn-1-yloxy)phenol
CID 11073569
1,3-Bis(1,1,2,2-tetrafluoroethoxy)benzene
CID 77517
Phenol, 3-(2-hydroxyethoxy)-
CID 152273

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,5,6-pentafluorophenoxy)phenol?
The IUPAC name of 3-(2,3,4,5,6-pentafluorophenoxy)phenol (CID 60870285) is 3-(2,3,4,5,6-pentafluorophenoxy)phenol.
What is the SMILES notation for 3-(2,3,4,5,6-pentafluorophenoxy)phenol?
The canonical SMILES for 3-(2,3,4,5,6-pentafluorophenoxy)phenol is Oc1cccc(Oc2c(F)c(F)c(F)c(F)c2F)c1.
What is the InChIKey of 3-(2,3,4,5,6-pentafluorophenoxy)phenol?
The InChIKey is SSBXWWULQGJMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F5O2/c13-7-8(14)10(16)12(11(17)9(7)15)19-6-3-1-2-5(18)4-6/h1-4,18H.
What are the key properties of 3-(2,3,4,5,6-pentafluorophenoxy)phenol?
3-(2,3,4,5,6-pentafluorophenoxy)phenol has a molecular weight of 276.16 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,5,6-pentafluorophenoxy)phenol is sourced from PubChem (CID 60870285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).