3-bromo-4-(2,4,5-trichlorophenoxy)benzenecarboximidamide

C13H8BrCl3N2O — CID 82799225

IUPAC3-bromo-4-(2,4,5-trichlorophenoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Oc2cc(Cl)c(Cl)cc2Cl)c(Br)c1
InChIInChI=1S/C13H8BrCl3N2O/c14-7-3-6(13(18)19)1-2-11(7)20-12-5-9(16)8(15)4-10(12)17/h1-5H,(H3,18,19)
InChIKeyZRBDCBDQUNUMNF-UHFFFAOYSA-N
MW394.48 g/mol
LogP5.49
Rot. Bonds3

About 3-bromo-4-(2,4,5-trichlorophenoxy)benzenecarboximidamide

3-bromo-4-(2,4,5-trichlorophenoxy)benzenecarboximidamide (PubChem CID 82799225) has the molecular formula C13H8BrCl3N2O and a molecular weight of 394.48 g/mol. Its IUPAC name is 3-bromo-4-(2,4,5-trichlorophenoxy)benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-(2,4,5-trichlorophenoxy)benzenecarboximidamide
PubChem CID82799225
Molecular FormulaC13H8BrCl3N2O
Molecular Weight394.48 g/mol
Exact Mass391.89
IUPAC Name3-bromo-4-(2,4,5-trichlorophenoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Oc2cc(Cl)c(Cl)cc2Cl)c(Br)c1
InChIInChI=1S/C13H8BrCl3N2O/c14-7-3-6(13(18)19)1-2-11(7)20-12-5-9(16)8(15)4-10(12)17/h1-5H,(H3,18,19)
InChIKeyZRBDCBDQUNUMNF-UHFFFAOYSA-N
XLogP5.49
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.48
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-(3,4-dichlorophenoxy)benzenecarboximidamide
CID 82799447
3-bromo-4-(4-chloro-2,6-dimethylphenoxy)benzenecarboximidamide
CID 82800181
3-bromo-4-[(2-methylpropan-2-yl)oxy]benzenecarboximidamide
CID 82799228
3-bromo-4-(4-methylphenoxy)benzenecarboximidamide
CID 82799325
4-(5-bromo-2-methylphenoxy)-3-chlorobenzenecarboximidamide
CID 107284677
4-(5-bromo-2-fluorophenoxy)-3-chlorobenzenecarboximidamide
CID 114673673
6-(2,4,5-trichlorophenoxy)pyridine-3-carboximidamide
CID 29293672
3-bromo-4-(4-bromo-3-fluorophenoxy)benzenecarboximidamide
CID 82799032
4-(5-bromo-2,3-difluorophenoxy)-3-chlorobenzenecarboximidamide
CID 107099791
3-bromo-4-(5-methyl-2-nitrophenoxy)benzenecarboximidamide
CID 82786749
3-bromo-4-(3-methoxyphenoxy)benzenecarboximidamide
CID 82799441
3-bromo-4-[(5-bromo-3-pyridinyl)oxy]benzenecarboximidamide
CID 82799770

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2,4,5-trichlorophenoxy)benzenecarboximidamide?
The IUPAC name of 3-bromo-4-(2,4,5-trichlorophenoxy)benzenecarboximidamide (CID 82799225) is 3-bromo-4-(2,4,5-trichlorophenoxy)benzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-(2,4,5-trichlorophenoxy)benzenecarboximidamide?
The canonical SMILES for 3-bromo-4-(2,4,5-trichlorophenoxy)benzenecarboximidamide is [H]/N=C(\N)c1ccc(Oc2cc(Cl)c(Cl)cc2Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-(2,4,5-trichlorophenoxy)benzenecarboximidamide?
The InChIKey is ZRBDCBDQUNUMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrCl3N2O/c14-7-3-6(13(18)19)1-2-11(7)20-12-5-9(16)8(15)4-10(12)17/h1-5H,(H3,18,19).
What are the key properties of 3-bromo-4-(2,4,5-trichlorophenoxy)benzenecarboximidamide?
3-bromo-4-(2,4,5-trichlorophenoxy)benzenecarboximidamide has a molecular weight of 394.48 g/mol, XLogP of 5.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2,4,5-trichlorophenoxy)benzenecarboximidamide is sourced from PubChem (CID 82799225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).