4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline

C12H9F3N2O — CID 2783085

IUPAC4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline
SMILESNc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C12H9F3N2O/c13-12(14,15)8-1-6-11(17-7-8)18-10-4-2-9(16)3-5-10/h1-7H,16H2
InChIKeyLKVNUMLULPTKAU-UHFFFAOYSA-N
MW254.21 g/mol
LogP3.47
Rot. Bonds2

About 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline

4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline (PubChem CID 2783085) has the molecular formula C12H9F3N2O and a molecular weight of 254.21 g/mol. Its IUPAC name is 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline.

Molecular Properties

Compound Name4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline
PubChem CID2783085
Molecular FormulaC12H9F3N2O
Molecular Weight254.21 g/mol
Exact Mass254.07
IUPAC Name4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline
SMILESNc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C12H9F3N2O/c13-12(14,15)8-1-6-11(17-7-8)18-10-4-2-9(16)3-5-10/h1-7H,16H2
InChIKeyLKVNUMLULPTKAU-UHFFFAOYSA-N
XLogP3.47
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline?
The IUPAC name of 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline (CID 2783085) is 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline.
What is the SMILES notation for 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline?
The canonical SMILES for 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline is Nc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline?
The InChIKey is LKVNUMLULPTKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O/c13-12(14,15)8-1-6-11(17-7-8)18-10-4-2-9(16)3-5-10/h1-7H,16H2.
What are the key properties of 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline?
4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline has a molecular weight of 254.21 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline is sourced from PubChem (CID 2783085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).