[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol;3-(hydroxymethyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenol

C28H24F6N2O6 — CID 87631704

IUPAC[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol;3-(hydroxymethyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenol
SMILESCCOc1cc(CO)cc(Oc2ccc(C(F)(F)F)cn2)c1.OCc1cc(O)cc(Oc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C15H14F3NO3.C13H10F3NO3/c1-2-21-12-5-10(9-20)6-13(7-12)22-14-4-3-11(8-19-14)15(16,17)18;14-13(15,16)9-1-2-12(17-6-9)20-11-4-8(7-18)3-10(19)5-11/h3-8,20H,2,9H2,1H3;1-6,18-19H,7H2
InChIKeyPPBYTHKCSBEJKL-UHFFFAOYSA-N
MW598.50 g/mol
LogP6.87
Rot. Bonds8

About [3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol;3-(hydroxymethyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenol

[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol;3-(hydroxymethyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenol (PubChem CID 87631704) has the molecular formula C28H24F6N2O6 and a molecular weight of 598.50 g/mol. Its IUPAC name is [3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol;3-(hydroxymethyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenol.

Molecular Properties

Compound Name[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol;3-(hydroxymethyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenol
PubChem CID87631704
Molecular FormulaC28H24F6N2O6
Molecular Weight598.50 g/mol
Exact Mass598.15
IUPAC Name[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol;3-(hydroxymethyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenol
SMILESCCOc1cc(CO)cc(Oc2ccc(C(F)(F)F)cn2)c1.OCc1cc(O)cc(Oc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C15H14F3NO3.C13H10F3NO3/c1-2-21-12-5-10(9-20)6-13(7-12)22-14-4-3-11(8-19-14)15(16,17)18;14-13(15,16)9-1-2-12(17-6-9)20-11-4-8(7-18)3-10(19)5-11/h3-8,20H,2,9H2,1H3;1-6,18-19H,7H2
InChIKeyPPBYTHKCSBEJKL-UHFFFAOYSA-N
XLogP6.87
TPSA114.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.50
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-(ethoxymethyl)phenyl]methanol
CID 69318802
3-[(4-tert-butylphenyl)methoxy]-5-(hydroxymethyl)phenol
CID 101207534
tert-butyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate;hydrochloride
CID 140530678
2-[3-bromo-5-(chloromethyl)phenoxy]-5-(trifluoromethyl)pyridine;2-[3-bromo-5-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine
CID 162114595
N-methyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]acetamide
CID 100689832
3-(hydroxymethyl)-5-propoxyphenol
CID 15514176
N'-[2-(2-ethoxyphenoxy)acetyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzohydrazide
CID 24532076
ethyl 2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylamino]propanoate
CID 118176629
diethoxyphosphoryl-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol
CID 86623917
N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline
CID 54593529
4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 3730311
methyl 2-methyl-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylamino]propanoate
CID 118176606

Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol;3-(hydroxymethyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenol?
The IUPAC name of [3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol;3-(hydroxymethyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenol (CID 87631704) is [3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol;3-(hydroxymethyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenol.
What is the SMILES notation for [3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol;3-(hydroxymethyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenol?
The canonical SMILES for [3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol;3-(hydroxymethyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenol is CCOc1cc(CO)cc(Oc2ccc(C(F)(F)F)cn2)c1.OCc1cc(O)cc(Oc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of [3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol;3-(hydroxymethyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenol?
The InChIKey is PPBYTHKCSBEJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO3.C13H10F3NO3/c1-2-21-12-5-10(9-20)6-13(7-12)22-14-4-3-11(8-19-14)15(16,17)18;14-13(15,16)9-1-2-12(17-6-9)20-11-4-8(7-18)3-10(19)5-11/h3-8,20H,2,9H2,1H3;1-6,18-19H,7H2.
What are the key properties of [3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol;3-(hydroxymethyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenol?
[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol;3-(hydroxymethyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenol has a molecular weight of 598.50 g/mol, XLogP of 6.87, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol;3-(hydroxymethyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenol is sourced from PubChem (CID 87631704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).