4-[(3,6-difluoro-2-pyridinyl)oxy]-2-N-methylbenzene-1,2-diamine

C12H11F2N3O — CID 66696221

IUPAC4-[(3,6-difluoro-2-pyridinyl)oxy]-2-N-methylbenzene-1,2-diamine
SMILESCNc1cc(Oc2nc(F)ccc2F)ccc1N
InChIInChI=1S/C12H11F2N3O/c1-16-10-6-7(2-4-9(10)15)18-12-8(13)3-5-11(14)17-12/h2-6,16H,15H2,1H3
InChIKeyGWWJQQBKJKHKEX-UHFFFAOYSA-N
MW251.24 g/mol
LogP2.78
Rot. Bonds3

About 4-[(3,6-difluoro-2-pyridinyl)oxy]-2-N-methylbenzene-1,2-diamine

4-[(3,6-difluoro-2-pyridinyl)oxy]-2-N-methylbenzene-1,2-diamine (PubChem CID 66696221) has the molecular formula C12H11F2N3O and a molecular weight of 251.24 g/mol. Its IUPAC name is 4-[(3,6-difluoro-2-pyridinyl)oxy]-2-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-[(3,6-difluoro-2-pyridinyl)oxy]-2-N-methylbenzene-1,2-diamine
PubChem CID66696221
Molecular FormulaC12H11F2N3O
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name4-[(3,6-difluoro-2-pyridinyl)oxy]-2-N-methylbenzene-1,2-diamine
SMILESCNc1cc(Oc2nc(F)ccc2F)ccc1N
InChIInChI=1S/C12H11F2N3O/c1-16-10-6-7(2-4-9(10)15)18-12-8(13)3-5-11(14)17-12/h2-6,16H,15H2,1H3
InChIKeyGWWJQQBKJKHKEX-UHFFFAOYSA-N
XLogP2.78
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,6-difluoro-2-pyridinyl)oxy]-2-N-methylbenzene-1,2-diamine?
The IUPAC name of 4-[(3,6-difluoro-2-pyridinyl)oxy]-2-N-methylbenzene-1,2-diamine (CID 66696221) is 4-[(3,6-difluoro-2-pyridinyl)oxy]-2-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 4-[(3,6-difluoro-2-pyridinyl)oxy]-2-N-methylbenzene-1,2-diamine?
The canonical SMILES for 4-[(3,6-difluoro-2-pyridinyl)oxy]-2-N-methylbenzene-1,2-diamine is CNc1cc(Oc2nc(F)ccc2F)ccc1N.
What is the InChIKey of 4-[(3,6-difluoro-2-pyridinyl)oxy]-2-N-methylbenzene-1,2-diamine?
The InChIKey is GWWJQQBKJKHKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O/c1-16-10-6-7(2-4-9(10)15)18-12-8(13)3-5-11(14)17-12/h2-6,16H,15H2,1H3.
What are the key properties of 4-[(3,6-difluoro-2-pyridinyl)oxy]-2-N-methylbenzene-1,2-diamine?
4-[(3,6-difluoro-2-pyridinyl)oxy]-2-N-methylbenzene-1,2-diamine has a molecular weight of 251.24 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,6-difluoro-2-pyridinyl)oxy]-2-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 66696221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).