N-methyl-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]aniline

C12H8F4N2O — CID 950438

IUPACN-methyl-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]aniline
SMILESCNc1ccc(Oc2c(F)c(F)nc(F)c2F)cc1
InChIInChI=1S/C12H8F4N2O/c1-17-6-2-4-7(5-3-6)19-10-8(13)11(15)18-12(16)9(10)14/h2-5,17H,1H3
InChIKeyQNTVJUDODDAUOK-UHFFFAOYSA-N
MW272.20 g/mol
LogP3.47
Rot. Bonds3

About N-methyl-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]aniline

N-methyl-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]aniline (PubChem CID 950438) has the molecular formula C12H8F4N2O and a molecular weight of 272.20 g/mol. Its IUPAC name is N-methyl-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]aniline.

Molecular Properties

Compound NameN-methyl-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]aniline
PubChem CID950438
Molecular FormulaC12H8F4N2O
Molecular Weight272.20 g/mol
Exact Mass272.06
IUPAC NameN-methyl-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]aniline
SMILESCNc1ccc(Oc2c(F)c(F)nc(F)c2F)cc1
InChIInChI=1S/C12H8F4N2O/c1-17-6-2-4-7(5-3-6)19-10-8(13)11(15)18-12(16)9(10)14/h2-5,17H,1H3
InChIKeyQNTVJUDODDAUOK-UHFFFAOYSA-N
XLogP3.47
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.20
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]aniline?
The IUPAC name of N-methyl-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]aniline (CID 950438) is N-methyl-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]aniline.
What is the SMILES notation for N-methyl-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]aniline?
The canonical SMILES for N-methyl-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]aniline is CNc1ccc(Oc2c(F)c(F)nc(F)c2F)cc1.
What is the InChIKey of N-methyl-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]aniline?
The InChIKey is QNTVJUDODDAUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F4N2O/c1-17-6-2-4-7(5-3-6)19-10-8(13)11(15)18-12(16)9(10)14/h2-5,17H,1H3.
What are the key properties of N-methyl-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]aniline?
N-methyl-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]aniline has a molecular weight of 272.20 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]aniline is sourced from PubChem (CID 950438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).