2,4-dibromo-6-[(E)-[methyl-[6-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol

C14H10Br2F3N3O — CID 135684840

IUPAC2,4-dibromo-6-[(E)-[methyl-[6-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol
SMILESCN(/N=C/c1cc(Br)cc(Br)c1O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C14H10Br2F3N3O/c1-22(12-4-2-3-11(21-12)14(17,18)19)20-7-8-5-9(15)6-10(16)13(8)23/h2-7,23H,1H3/b20-7+
InChIKeyMBJJUARRKREUHY-IFRROFPPSA-N
MW453.06 g/mol
LogP4.80
Rot. Bonds3

About 2,4-dibromo-6-[(E)-[methyl-[6-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol

2,4-dibromo-6-[(E)-[methyl-[6-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol (PubChem CID 135684840) has the molecular formula C14H10Br2F3N3O and a molecular weight of 453.06 g/mol. Its IUPAC name is 2,4-dibromo-6-[(E)-[methyl-[6-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2,4-dibromo-6-[(E)-[methyl-[6-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol
PubChem CID135684840
Molecular FormulaC14H10Br2F3N3O
Molecular Weight453.06 g/mol
Exact Mass450.91
IUPAC Name2,4-dibromo-6-[(E)-[methyl-[6-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol
SMILESCN(/N=C/c1cc(Br)cc(Br)c1O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C14H10Br2F3N3O/c1-22(12-4-2-3-11(21-12)14(17,18)19)20-7-8-5-9(15)6-10(16)13(8)23/h2-7,23H,1H3/b20-7+
InChIKeyMBJJUARRKREUHY-IFRROFPPSA-N
XLogP4.80
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.06
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 2,4-dibromo-6-[(E)-[methyl-[6-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol?
The IUPAC name of 2,4-dibromo-6-[(E)-[methyl-[6-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol (CID 135684840) is 2,4-dibromo-6-[(E)-[methyl-[6-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2,4-dibromo-6-[(E)-[methyl-[6-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 2,4-dibromo-6-[(E)-[methyl-[6-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol is CN(/N=C/c1cc(Br)cc(Br)c1O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of 2,4-dibromo-6-[(E)-[methyl-[6-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol?
The InChIKey is MBJJUARRKREUHY-IFRROFPPSA-N. The full InChI is InChI=1S/C14H10Br2F3N3O/c1-22(12-4-2-3-11(21-12)14(17,18)19)20-7-8-5-9(15)6-10(16)13(8)23/h2-7,23H,1H3/b20-7+.
What are the key properties of 2,4-dibromo-6-[(E)-[methyl-[6-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol?
2,4-dibromo-6-[(E)-[methyl-[6-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol has a molecular weight of 453.06 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[(E)-[methyl-[6-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135684840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).