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

C14H10BrClF3N3O — CID 137248708

IUPAC2-bromo-4-chloro-6-[(E)-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol
SMILESCc1cc(C(F)(F)F)cnc1N/N=C/c1cc(Cl)cc(Br)c1O
InChIInChI=1S/C14H10BrClF3N3O/c1-7-2-9(14(17,18)19)6-20-13(7)22-21-5-8-3-10(16)4-11(15)12(8)23/h2-6,23H,1H3,(H,20,22)/b21-5+
InChIKeyFNTPEKIRWRWTLG-IGCPIRJNSA-N
MW408.61 g/mol
LogP4.98
Rot. Bonds3

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

2-bromo-4-chloro-6-[(E)-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol (PubChem CID 137248708) has the molecular formula C14H10BrClF3N3O and a molecular weight of 408.61 g/mol. Its IUPAC name is 2-bromo-4-chloro-6-[(E)-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-chloro-6-[(E)-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol
PubChem CID137248708
Molecular FormulaC14H10BrClF3N3O
Molecular Weight408.61 g/mol
Exact Mass406.96
IUPAC Name2-bromo-4-chloro-6-[(E)-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol
SMILESCc1cc(C(F)(F)F)cnc1N/N=C/c1cc(Cl)cc(Br)c1O
InChIInChI=1S/C14H10BrClF3N3O/c1-7-2-9(14(17,18)19)6-20-13(7)22-21-5-8-3-10(16)4-11(15)12(8)23/h2-6,23H,1H3,(H,20,22)/b21-5+
InChIKeyFNTPEKIRWRWTLG-IGCPIRJNSA-N
XLogP4.98
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
LogP ≤ 54.98
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-methyl-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol?
The IUPAC name of 2-bromo-4-chloro-6-[(E)-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol (CID 137248708) is 2-bromo-4-chloro-6-[(E)-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2-bromo-4-chloro-6-[(E)-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 2-bromo-4-chloro-6-[(E)-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol is Cc1cc(C(F)(F)F)cnc1N/N=C/c1cc(Cl)cc(Br)c1O.
What is the InChIKey of 2-bromo-4-chloro-6-[(E)-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol?
The InChIKey is FNTPEKIRWRWTLG-IGCPIRJNSA-N. The full InChI is InChI=1S/C14H10BrClF3N3O/c1-7-2-9(14(17,18)19)6-20-13(7)22-21-5-8-3-10(16)4-11(15)12(8)23/h2-6,23H,1H3,(H,20,22)/b21-5+.
What are the key properties of 2-bromo-4-chloro-6-[(E)-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol?
2-bromo-4-chloro-6-[(E)-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol has a molecular weight of 408.61 g/mol, XLogP of 4.98, 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-methyl-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 137248708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).