2-bromo-4-chloro-6-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol

C13H7BrCl2F3N3O — CID 136594084

IUPAC2-bromo-4-chloro-6-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol
SMILESOc1c(Br)cc(Cl)cc1/C=N/Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H7BrCl2F3N3O/c14-9-3-8(15)1-6(11(9)23)4-21-22-12-10(16)2-7(5-20-12)13(17,18)19/h1-5,23H,(H,20,22)/b21-4+
InChIKeyRFWZPSLWWLRYHG-IPBDZQFASA-N
MW429.02 g/mol
LogP5.32
Rot. Bonds3

About 2-bromo-4-chloro-6-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol

2-bromo-4-chloro-6-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol (PubChem CID 136594084) has the molecular formula C13H7BrCl2F3N3O and a molecular weight of 429.02 g/mol. Its IUPAC name is 2-bromo-4-chloro-6-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-chloro-6-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol
PubChem CID136594084
Molecular FormulaC13H7BrCl2F3N3O
Molecular Weight429.02 g/mol
Exact Mass426.91
IUPAC Name2-bromo-4-chloro-6-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol
SMILESOc1c(Br)cc(Cl)cc1/C=N/Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H7BrCl2F3N3O/c14-9-3-8(15)1-6(11(9)23)4-21-22-12-10(16)2-7(5-20-12)13(17,18)19/h1-5,23H,(H,20,22)/b21-4+
InChIKeyRFWZPSLWWLRYHG-IPBDZQFASA-N
XLogP5.32
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.02
LogP ≤ 55.32
H-Bond Donors ≤ 52
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-bromo-4-chloro-6-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol?
The IUPAC name of 2-bromo-4-chloro-6-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol (CID 136594084) is 2-bromo-4-chloro-6-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2-bromo-4-chloro-6-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 2-bromo-4-chloro-6-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol is Oc1c(Br)cc(Cl)cc1/C=N/Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-bromo-4-chloro-6-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol?
The InChIKey is RFWZPSLWWLRYHG-IPBDZQFASA-N. The full InChI is InChI=1S/C13H7BrCl2F3N3O/c14-9-3-8(15)1-6(11(9)23)4-21-22-12-10(16)2-7(5-20-12)13(17,18)19/h1-5,23H,(H,20,22)/b21-4+.
What are the key properties of 2-bromo-4-chloro-6-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol?
2-bromo-4-chloro-6-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol has a molecular weight of 429.02 g/mol, XLogP of 5.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-6-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 136594084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).