diethoxyphosphoryl-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol

C17H19F3NO5P — CID 86623917

IUPACdiethoxyphosphoryl-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol
SMILESCCOP(=O)(OCC)C(O)c1cccc(Oc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C17H19F3NO5P/c1-3-24-27(23,25-4-2)16(22)12-6-5-7-14(10-12)26-15-9-8-13(11-21-15)17(18,19)20/h5-11,16,22H,3-4H2,1-2H3
InChIKeyGPWXEMKAISUZDD-UHFFFAOYSA-N
MW405.31 g/mol
LogP5.15
Rot. Bonds8

About diethoxyphosphoryl-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol

diethoxyphosphoryl-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol (PubChem CID 86623917) has the molecular formula C17H19F3NO5P and a molecular weight of 405.31 g/mol. Its IUPAC name is diethoxyphosphoryl-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol.

Molecular Properties

Compound Namediethoxyphosphoryl-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol
PubChem CID86623917
Molecular FormulaC17H19F3NO5P
Molecular Weight405.31 g/mol
Exact Mass405.10
IUPAC Namediethoxyphosphoryl-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol
SMILESCCOP(=O)(OCC)C(O)c1cccc(Oc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C17H19F3NO5P/c1-3-24-27(23,25-4-2)16(22)12-6-5-7-14(10-12)26-15-9-8-13(11-21-15)17(18,19)20/h5-11,16,22H,3-4H2,1-2H3
InChIKeyGPWXEMKAISUZDD-UHFFFAOYSA-N
XLogP5.15
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.31
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(5-Trifluoromethyl-pyridin-2-yloxy)-phenol
CID 155241
Bisphosphonate, 35
CID 25023887
2-(4-Isopropoxyphenoxy)-5-(trifluoromethyl)pyridine
CID 894754
[2-(4-Methylphenoxy)pyridin-3-yl]methanol
CID 3750714
[5-(3-Methoxyphenyl)-2-pyridinyl]methylphosphonic acid
CID 53363265
1-[3-(Pyridin-2-ylmethoxy)phenyl]-hexan-1-ol
CID 13560726
1-[3-(Pyridin-3-ylmethoxy)phenyl]hexan-1-OL
CID 13560727
1-[3-(Pyridin-4-ylmethoxy)phenyl]hexan-1-ol
CID 13560728
(3-Methoxyphenyl)(pyridin-4-yl)methanol
CID 12727034
[3-(Pyridin-2-yloxy)phenyl]methanol
CID 23082910
2-[4-Methoxy-3-(pyrrolidin-1-ylmethyl)phenoxy]-5-(trifluoromethyl)pyridine
CID 56710423
2-[4-Methoxy-3-(pyrrolidin-1-ylmethyl)phenoxy]-3-(trifluoromethyl)pyridine
CID 56718341

Frequently Asked Questions

What is the IUPAC name of diethoxyphosphoryl-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol?
The IUPAC name of diethoxyphosphoryl-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol (CID 86623917) is diethoxyphosphoryl-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol.
What is the SMILES notation for diethoxyphosphoryl-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol?
The canonical SMILES for diethoxyphosphoryl-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol is CCOP(=O)(OCC)C(O)c1cccc(Oc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of diethoxyphosphoryl-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol?
The InChIKey is GPWXEMKAISUZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3NO5P/c1-3-24-27(23,25-4-2)16(22)12-6-5-7-14(10-12)26-15-9-8-13(11-21-15)17(18,19)20/h5-11,16,22H,3-4H2,1-2H3.
What are the key properties of diethoxyphosphoryl-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol?
diethoxyphosphoryl-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol has a molecular weight of 405.31 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxyphosphoryl-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol is sourced from PubChem (CID 86623917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).