[3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-[(iminohydrazinylidene)methyl]azanium

C15H13BrF4N5O+ — CID 147944349

IUPAC[3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-[(iminohydrazinylidene)methyl]azanium
SMILES[H]/N=N/N=C[NH2+]CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1
InChIInChI=1S/C15H12BrF4N5O/c16-9-1-4-13(23-6-9)15(19,20)14(26,7-22-8-24-25-21)11-3-2-10(17)5-12(11)18/h1-6,8,26H,7H2,(H2,21,22,24)/p+1
InChIKeyIMJFWCPTAQNCQJ-UHFFFAOYSA-O
MW435.20 g/mol
LogP2.64
Rot. Bonds7

About [3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-[(iminohydrazinylidene)methyl]azanium

[3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-[(iminohydrazinylidene)methyl]azanium (PubChem CID 147944349) has the molecular formula C15H13BrF4N5O+ and a molecular weight of 435.20 g/mol. Its IUPAC name is [3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-[(iminohydrazinylidene)methyl]azanium.

Molecular Properties

Compound Name[3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-[(iminohydrazinylidene)methyl]azanium
PubChem CID147944349
Molecular FormulaC15H13BrF4N5O+
Molecular Weight435.20 g/mol
Exact Mass434.02
IUPAC Name[3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-[(iminohydrazinylidene)methyl]azanium
SMILES[H]/N=N/N=C[NH2+]CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1
InChIInChI=1S/C15H12BrF4N5O/c16-9-1-4-13(23-6-9)15(19,20)14(26,7-22-8-24-25-21)11-3-2-10(17)5-12(11)18/h1-6,8,26H,7H2,(H2,21,22,24)/p+1
InChIKeyIMJFWCPTAQNCQJ-UHFFFAOYSA-O
XLogP2.64
TPSA98.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.20
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-[(iminohydrazinylidene)methyl]azanium?
The IUPAC name of [3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-[(iminohydrazinylidene)methyl]azanium (CID 147944349) is [3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-[(iminohydrazinylidene)methyl]azanium.
What is the SMILES notation for [3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-[(iminohydrazinylidene)methyl]azanium?
The canonical SMILES for [3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-[(iminohydrazinylidene)methyl]azanium is [H]/N=N/N=C[NH2+]CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1.
What is the InChIKey of [3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-[(iminohydrazinylidene)methyl]azanium?
The InChIKey is IMJFWCPTAQNCQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H12BrF4N5O/c16-9-1-4-13(23-6-9)15(19,20)14(26,7-22-8-24-25-21)11-3-2-10(17)5-12(11)18/h1-6,8,26H,7H2,(H2,21,22,24)/p+1.
What are the key properties of [3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-[(iminohydrazinylidene)methyl]azanium?
[3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-[(iminohydrazinylidene)methyl]azanium has a molecular weight of 435.20 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-[(iminohydrazinylidene)methyl]azanium is sourced from PubChem (CID 147944349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).