methyl 3-isocyano-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

C15H9F3N2O3 — CID 123296320

IUPACmethyl 3-isocyano-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
SMILES[C-]#[N+]c1cc(C(=O)OC)ccc1Oc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C15H9F3N2O3/c1-19-11-7-9(14(21)22-2)3-5-12(11)23-13-6-4-10(8-20-13)15(16,17)18/h3-8H,2H3
InChIKeyXOTQKZVWRRSPMI-UHFFFAOYSA-N
MW322.24 g/mol
LogP4.23
Rot. Bonds3

About methyl 3-isocyano-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

methyl 3-isocyano-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (PubChem CID 123296320) has the molecular formula C15H9F3N2O3 and a molecular weight of 322.24 g/mol. Its IUPAC name is methyl 3-isocyano-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 3-isocyano-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
PubChem CID123296320
Molecular FormulaC15H9F3N2O3
Molecular Weight322.24 g/mol
Exact Mass322.06
IUPAC Namemethyl 3-isocyano-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
SMILES[C-]#[N+]c1cc(C(=O)OC)ccc1Oc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C15H9F3N2O3/c1-19-11-7-9(14(21)22-2)3-5-12(11)23-13-6-4-10(8-20-13)15(16,17)18/h3-8H,2H3
InChIKeyXOTQKZVWRRSPMI-UHFFFAOYSA-N
XLogP4.23
TPSA52.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(5-amino-2-pyridinyl)oxy]-3-fluorobenzoate
CID 68524349
4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 3730311
methyl 4-propoxy-3-[5-(trifluoromethyl)-3-pyridinyl]benzoate
CID 156718376
methyl 6-(2-chloro-4-fluorophenoxy)pyridine-3-carboxylate
CID 134204705
3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzaldehyde
CID 39860875
N-(2-methoxyethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
CID 24531729
2-(2-methoxyphenoxy)-5-(trifluoromethyl)pyridine
CID 70516115
methyl 3-fluoro-4-isocyanobenzoate
CID 55265438
5-methoxy-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline
CID 16776346
3-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoate
CID 7084639
(4-acetylphenyl) 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
CID 27873697
2-isocyano-1-methoxy-4-(trifluoromethyl)benzene
CID 66524021

Frequently Asked Questions

What is the IUPAC name of methyl 3-isocyano-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The IUPAC name of methyl 3-isocyano-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (CID 123296320) is methyl 3-isocyano-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.
What is the SMILES notation for methyl 3-isocyano-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The canonical SMILES for methyl 3-isocyano-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is [C-]#[N+]c1cc(C(=O)OC)ccc1Oc1ccc(C(F)(F)F)cn1.
What is the InChIKey of methyl 3-isocyano-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The InChIKey is XOTQKZVWRRSPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O3/c1-19-11-7-9(14(21)22-2)3-5-12(11)23-13-6-4-10(8-20-13)15(16,17)18/h3-8H,2H3.
What are the key properties of methyl 3-isocyano-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
methyl 3-isocyano-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate has a molecular weight of 322.24 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-isocyano-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is sourced from PubChem (CID 123296320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).