1-(3,6-dibromo-2-pyridinyl)-2-(2,4-difluoro-7-bicyclo[4.1.0]hepta-2,4-dienyl)ethanamine

C14H12Br2F2N2 — CID 163677896

IUPAC1-(3,6-dibromo-2-pyridinyl)-2-(2,4-difluoro-7-bicyclo[4.1.0]hepta-2,4-dienyl)ethanamine
SMILESNC(CC1C2C=C(F)C=C(F)C21)c1nc(Br)ccc1Br
InChIInChI=1S/C14H12Br2F2N2/c15-9-1-2-12(16)20-14(9)11(19)5-8-7-3-6(17)4-10(18)13(7)8/h1-4,7-8,11,13H,5,19H2
InChIKeyJIHNLAUEGSAZSP-UHFFFAOYSA-N
MW406.07 g/mol
LogP4.58
Rot. Bonds3

About 1-(3,6-dibromo-2-pyridinyl)-2-(2,4-difluoro-7-bicyclo[4.1.0]hepta-2,4-dienyl)ethanamine

1-(3,6-dibromo-2-pyridinyl)-2-(2,4-difluoro-7-bicyclo[4.1.0]hepta-2,4-dienyl)ethanamine (PubChem CID 163677896) has the molecular formula C14H12Br2F2N2 and a molecular weight of 406.07 g/mol. Its IUPAC name is 1-(3,6-dibromo-2-pyridinyl)-2-(2,4-difluoro-7-bicyclo[4.1.0]hepta-2,4-dienyl)ethanamine.

Molecular Properties

Compound Name1-(3,6-dibromo-2-pyridinyl)-2-(2,4-difluoro-7-bicyclo[4.1.0]hepta-2,4-dienyl)ethanamine
PubChem CID163677896
Molecular FormulaC14H12Br2F2N2
Molecular Weight406.07 g/mol
Exact Mass403.93
IUPAC Name1-(3,6-dibromo-2-pyridinyl)-2-(2,4-difluoro-7-bicyclo[4.1.0]hepta-2,4-dienyl)ethanamine
SMILESNC(CC1C2C=C(F)C=C(F)C21)c1nc(Br)ccc1Br
InChIInChI=1S/C14H12Br2F2N2/c15-9-1-2-12(16)20-14(9)11(19)5-8-7-3-6(17)4-10(18)13(7)8/h1-4,7-8,11,13H,5,19H2
InChIKeyJIHNLAUEGSAZSP-UHFFFAOYSA-N
XLogP4.58
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.07
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-(3,6-dibromo-2-pyridinyl)-2-(2,4-difluoro-7-bicyclo[4.1.0]hepta-2,4-dienyl)ethanamine?
The IUPAC name of 1-(3,6-dibromo-2-pyridinyl)-2-(2,4-difluoro-7-bicyclo[4.1.0]hepta-2,4-dienyl)ethanamine (CID 163677896) is 1-(3,6-dibromo-2-pyridinyl)-2-(2,4-difluoro-7-bicyclo[4.1.0]hepta-2,4-dienyl)ethanamine.
What is the SMILES notation for 1-(3,6-dibromo-2-pyridinyl)-2-(2,4-difluoro-7-bicyclo[4.1.0]hepta-2,4-dienyl)ethanamine?
The canonical SMILES for 1-(3,6-dibromo-2-pyridinyl)-2-(2,4-difluoro-7-bicyclo[4.1.0]hepta-2,4-dienyl)ethanamine is NC(CC1C2C=C(F)C=C(F)C21)c1nc(Br)ccc1Br.
What is the InChIKey of 1-(3,6-dibromo-2-pyridinyl)-2-(2,4-difluoro-7-bicyclo[4.1.0]hepta-2,4-dienyl)ethanamine?
The InChIKey is JIHNLAUEGSAZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2F2N2/c15-9-1-2-12(16)20-14(9)11(19)5-8-7-3-6(17)4-10(18)13(7)8/h1-4,7-8,11,13H,5,19H2.
What are the key properties of 1-(3,6-dibromo-2-pyridinyl)-2-(2,4-difluoro-7-bicyclo[4.1.0]hepta-2,4-dienyl)ethanamine?
1-(3,6-dibromo-2-pyridinyl)-2-(2,4-difluoro-7-bicyclo[4.1.0]hepta-2,4-dienyl)ethanamine has a molecular weight of 406.07 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dibromo-2-pyridinyl)-2-(2,4-difluoro-7-bicyclo[4.1.0]hepta-2,4-dienyl)ethanamine is sourced from PubChem (CID 163677896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).