4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-chlorobenzenecarboximidamide

C14H10BrCl3N2O — CID 107658546

IUPAC4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-chlorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COc2cc(Cl)c(Br)cc2Cl)c(Cl)c1
InChIInChI=1S/C14H10BrCl3N2O/c15-9-4-12(18)13(5-11(9)17)21-6-8-2-1-7(14(19)20)3-10(8)16/h1-5H,6H2,(H3,19,20)
InChIKeyLTYIUNIQLYIVBI-UHFFFAOYSA-N
MW408.51 g/mol
LogP5.27
Rot. Bonds4

About 4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-chlorobenzenecarboximidamide

4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-chlorobenzenecarboximidamide (PubChem CID 107658546) has the molecular formula C14H10BrCl3N2O and a molecular weight of 408.51 g/mol. Its IUPAC name is 4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-chlorobenzenecarboximidamide.

Molecular Properties

Compound Name4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-chlorobenzenecarboximidamide
PubChem CID107658546
Molecular FormulaC14H10BrCl3N2O
Molecular Weight408.51 g/mol
Exact Mass405.90
IUPAC Name4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-chlorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COc2cc(Cl)c(Br)cc2Cl)c(Cl)c1
InChIInChI=1S/C14H10BrCl3N2O/c15-9-4-12(18)13(5-11(9)17)21-6-8-2-1-7(14(19)20)3-10(8)16/h1-5H,6H2,(H3,19,20)
InChIKeyLTYIUNIQLYIVBI-UHFFFAOYSA-N
XLogP5.27
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.51
LogP ≤ 55.27
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-chloro-4-[(2,3-dimethylphenoxy)methyl]benzenecarboximidamide
CID 102668113
4-[(4-bromo-2-chlorophenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483738
4-[(2-chloro-5-methylphenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483760
4-[(2-bromophenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483695
3-chloro-4-(hydroxymethyl)benzenecarboximidamide
CID 102668142
3-bromo-4-(2,4,5-trichlorophenoxy)benzenecarboximidamide
CID 82799225
3-chloro-4-(2-methylpropoxymethyl)benzenecarboximidamide
CID 102668091
3-chloro-4-[(2-fluorophenyl)methoxymethyl]benzenecarboximidamide
CID 102668187
4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-methylbenzoic acid
CID 107661535
4-(2-butoxyethoxymethyl)-3-chlorobenzenecarboximidamide
CID 102668129
4-[(4-chloro-2-methylphenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483691
4-[(2-bromo-5-fluorophenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483819

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-chlorobenzenecarboximidamide?
The IUPAC name of 4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-chlorobenzenecarboximidamide (CID 107658546) is 4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-chlorobenzenecarboximidamide.
What is the SMILES notation for 4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-chlorobenzenecarboximidamide?
The canonical SMILES for 4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-chlorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(COc2cc(Cl)c(Br)cc2Cl)c(Cl)c1.
What is the InChIKey of 4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-chlorobenzenecarboximidamide?
The InChIKey is LTYIUNIQLYIVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrCl3N2O/c15-9-4-12(18)13(5-11(9)17)21-6-8-2-1-7(14(19)20)3-10(8)16/h1-5H,6H2,(H3,19,20).
What are the key properties of 4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-chlorobenzenecarboximidamide?
4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-chlorobenzenecarboximidamide has a molecular weight of 408.51 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-chlorobenzenecarboximidamide is sourced from PubChem (CID 107658546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).