2-[3-bromo-5-(chloromethyl)phenoxy]-5-(trifluoromethyl)pyridine;2-[3-bromo-5-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine

C30H26Br2ClF6N2O5P — CID 162114595

IUPAC2-[3-bromo-5-(chloromethyl)phenoxy]-5-(trifluoromethyl)pyridine;2-[3-bromo-5-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine
SMILESCCOP(=O)(Cc1cc(Br)cc(Oc2ccc(C(F)(F)F)cn2)c1)OCC.FC(F)(F)c1ccc(Oc2cc(Br)cc(CCl)c2)nc1
InChIInChI=1S/C17H18BrF3NO4P.C13H8BrClF3NO/c1-3-24-27(23,25-4-2)11-12-7-14(18)9-15(8-12)26-16-6-5-13(10-22-16)17(19,20)21;14-10-3-8(6-15)4-11(5-10)20-12-2-1-9(7-19-12)13(16,17)18/h5-10H,3-4,11H2,1-2H3;1-5,7H,6H2
InChIKeyZGPGELRTERBGQU-UHFFFAOYSA-N
MW834.77 g/mol
LogP11.82
Rot. Bonds11

About 2-[3-bromo-5-(chloromethyl)phenoxy]-5-(trifluoromethyl)pyridine;2-[3-bromo-5-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine

2-[3-bromo-5-(chloromethyl)phenoxy]-5-(trifluoromethyl)pyridine;2-[3-bromo-5-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine (PubChem CID 162114595) has the molecular formula C30H26Br2ClF6N2O5P and a molecular weight of 834.77 g/mol. Its IUPAC name is 2-[3-bromo-5-(chloromethyl)phenoxy]-5-(trifluoromethyl)pyridine;2-[3-bromo-5-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[3-bromo-5-(chloromethyl)phenoxy]-5-(trifluoromethyl)pyridine;2-[3-bromo-5-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine
PubChem CID162114595
Molecular FormulaC30H26Br2ClF6N2O5P
Molecular Weight834.77 g/mol
Exact Mass831.95
IUPAC Name2-[3-bromo-5-(chloromethyl)phenoxy]-5-(trifluoromethyl)pyridine;2-[3-bromo-5-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine
SMILESCCOP(=O)(Cc1cc(Br)cc(Oc2ccc(C(F)(F)F)cn2)c1)OCC.FC(F)(F)c1ccc(Oc2cc(Br)cc(CCl)c2)nc1
InChIInChI=1S/C17H18BrF3NO4P.C13H8BrClF3NO/c1-3-24-27(23,25-4-2)11-12-7-14(18)9-15(8-12)26-16-6-5-13(10-22-16)17(19,20)21;14-10-3-8(6-15)4-11(5-10)20-12-2-1-9(7-19-12)13(16,17)18/h5-10H,3-4,11H2,1-2H3;1-5,7H,6H2
InChIKeyZGPGELRTERBGQU-UHFFFAOYSA-N
XLogP11.82
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.77
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline
CID 103589164
diethoxyphosphoryl-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol
CID 86623917
diethoxyphosphorylmethyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
CID 13325076
[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol;3-(hydroxymethyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenol
CID 87631704
N-(diethoxyphosphorylmethyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide
CID 14030482
5-chloro-2-[3-[[ethoxy(methoxy)phosphoryl]methyl]phenoxy]pyridine
CID 166076238
2-(5-bromo-2-methylphenoxy)-5-(trifluoromethyl)pyridine
CID 66876057
ethyl 2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylamino]propanoate
CID 118176629
5-(chloromethyl)-2-(4-ethoxyphenoxy)pyridine
CID 61268972
5-(chloromethyl)-2-(3,5-dimethylphenoxy)pyridine
CID 61270098
N-(2-methylpropyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
CID 24537188
1-(diethoxyphosphorylmethyl)-4-[tris[4-(diethoxyphosphorylmethyl)phenyl]methyl]benzene
CID 10920093

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-(chloromethyl)phenoxy]-5-(trifluoromethyl)pyridine;2-[3-bromo-5-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[3-bromo-5-(chloromethyl)phenoxy]-5-(trifluoromethyl)pyridine;2-[3-bromo-5-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine (CID 162114595) is 2-[3-bromo-5-(chloromethyl)phenoxy]-5-(trifluoromethyl)pyridine;2-[3-bromo-5-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[3-bromo-5-(chloromethyl)phenoxy]-5-(trifluoromethyl)pyridine;2-[3-bromo-5-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[3-bromo-5-(chloromethyl)phenoxy]-5-(trifluoromethyl)pyridine;2-[3-bromo-5-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine is CCOP(=O)(Cc1cc(Br)cc(Oc2ccc(C(F)(F)F)cn2)c1)OCC.FC(F)(F)c1ccc(Oc2cc(Br)cc(CCl)c2)nc1.
What is the InChIKey of 2-[3-bromo-5-(chloromethyl)phenoxy]-5-(trifluoromethyl)pyridine;2-[3-bromo-5-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine?
The InChIKey is ZGPGELRTERBGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF3NO4P.C13H8BrClF3NO/c1-3-24-27(23,25-4-2)11-12-7-14(18)9-15(8-12)26-16-6-5-13(10-22-16)17(19,20)21;14-10-3-8(6-15)4-11(5-10)20-12-2-1-9(7-19-12)13(16,17)18/h5-10H,3-4,11H2,1-2H3;1-5,7H,6H2.
What are the key properties of 2-[3-bromo-5-(chloromethyl)phenoxy]-5-(trifluoromethyl)pyridine;2-[3-bromo-5-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine?
2-[3-bromo-5-(chloromethyl)phenoxy]-5-(trifluoromethyl)pyridine;2-[3-bromo-5-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine has a molecular weight of 834.77 g/mol, XLogP of 11.82, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-(chloromethyl)phenoxy]-5-(trifluoromethyl)pyridine;2-[3-bromo-5-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 162114595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).