2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine;2-[2-[(E)-[(3R)-3-methylpiperidin-4-ylidene]methyl]phenoxy]-5-(trifluoromethyl)pyridine

C36H38F6N3O5P — CID 87197134

IUPAC2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine;2-[2-[(E)-[(3R)-3-methylpiperidin-4-ylidene]methyl]phenoxy]-5-(trifluoromethyl)pyridine
SMILESCCOP(=O)(Cc1cccc(Oc2ccc(C(F)(F)F)cn2)c1)OCC.C[C@H]1CNCC/C1=C\c1ccccc1Oc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H19F3N2O.C17H19F3NO4P/c1-13-11-23-9-8-14(13)10-15-4-2-3-5-17(15)25-18-7-6-16(12-24-18)19(20,21)22;1-3-23-26(22,24-4-2)12-13-6-5-7-15(10-13)25-16-9-8-14(11-21-16)17(18,19)20/h2-7,10,12-13,23H,8-9,11H2,1H3;5-11H,3-4,12H2,1-2H3/b14-10+;/t13-;/m0./s1
InChIKeyJHCJCBKINMFWBO-PKQWMCKXSA-N
MW737.68 g/mol
LogP10.56
Rot. Bonds11

About 2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine;2-[2-[(E)-[(3R)-3-methylpiperidin-4-ylidene]methyl]phenoxy]-5-(trifluoromethyl)pyridine

2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine;2-[2-[(E)-[(3R)-3-methylpiperidin-4-ylidene]methyl]phenoxy]-5-(trifluoromethyl)pyridine (PubChem CID 87197134) has the molecular formula C36H38F6N3O5P and a molecular weight of 737.68 g/mol. Its IUPAC name is 2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine;2-[2-[(E)-[(3R)-3-methylpiperidin-4-ylidene]methyl]phenoxy]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine;2-[2-[(E)-[(3R)-3-methylpiperidin-4-ylidene]methyl]phenoxy]-5-(trifluoromethyl)pyridine
PubChem CID87197134
Molecular FormulaC36H38F6N3O5P
Molecular Weight737.68 g/mol
Exact Mass737.25
IUPAC Name2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine;2-[2-[(E)-[(3R)-3-methylpiperidin-4-ylidene]methyl]phenoxy]-5-(trifluoromethyl)pyridine
SMILESCCOP(=O)(Cc1cccc(Oc2ccc(C(F)(F)F)cn2)c1)OCC.C[C@H]1CNCC/C1=C\c1ccccc1Oc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H19F3N2O.C17H19F3NO4P/c1-13-11-23-9-8-14(13)10-15-4-2-3-5-17(15)25-18-7-6-16(12-24-18)19(20,21)22;1-3-23-26(22,24-4-2)12-13-6-5-7-15(10-13)25-16-9-8-14(11-21-16)17(18,19)20/h2-7,10,12-13,23H,8-9,11H2,1H3;5-11H,3-4,12H2,1-2H3/b14-10+;/t13-;/m0./s1
InChIKeyJHCJCBKINMFWBO-PKQWMCKXSA-N
XLogP10.56
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.68
LogP ≤ 510.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine;2-[2-[(E)-[(3R)-3-methylpiperidin-4-ylidene]methyl]phenoxy]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine;2-[2-[(E)-[(3R)-3-methylpiperidin-4-ylidene]methyl]phenoxy]-5-(trifluoromethyl)pyridine (CID 87197134) is 2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine;2-[2-[(E)-[(3R)-3-methylpiperidin-4-ylidene]methyl]phenoxy]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine;2-[2-[(E)-[(3R)-3-methylpiperidin-4-ylidene]methyl]phenoxy]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine;2-[2-[(E)-[(3R)-3-methylpiperidin-4-ylidene]methyl]phenoxy]-5-(trifluoromethyl)pyridine is CCOP(=O)(Cc1cccc(Oc2ccc(C(F)(F)F)cn2)c1)OCC.C[C@H]1CNCC/C1=C\c1ccccc1Oc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine;2-[2-[(E)-[(3R)-3-methylpiperidin-4-ylidene]methyl]phenoxy]-5-(trifluoromethyl)pyridine?
The InChIKey is JHCJCBKINMFWBO-PKQWMCKXSA-N. The full InChI is InChI=1S/C19H19F3N2O.C17H19F3NO4P/c1-13-11-23-9-8-14(13)10-15-4-2-3-5-17(15)25-18-7-6-16(12-24-18)19(20,21)22;1-3-23-26(22,24-4-2)12-13-6-5-7-15(10-13)25-16-9-8-14(11-21-16)17(18,19)20/h2-7,10,12-13,23H,8-9,11H2,1H3;5-11H,3-4,12H2,1-2H3/b14-10+;/t13-;/m0./s1.
What are the key properties of 2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine;2-[2-[(E)-[(3R)-3-methylpiperidin-4-ylidene]methyl]phenoxy]-5-(trifluoromethyl)pyridine?
2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine;2-[2-[(E)-[(3R)-3-methylpiperidin-4-ylidene]methyl]phenoxy]-5-(trifluoromethyl)pyridine has a molecular weight of 737.68 g/mol, XLogP of 10.56, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine;2-[2-[(E)-[(3R)-3-methylpiperidin-4-ylidene]methyl]phenoxy]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 87197134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).