3-bromo-N'-[(3-chlorophenyl)methyl]-4-fluorobenzenecarboximidamide

C14H11BrClFN2 — CID 20706428

IUPAC3-bromo-N'-[(3-chlorophenyl)methyl]-4-fluorobenzenecarboximidamide
SMILESN/C(=N\Cc1cccc(Cl)c1)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H11BrClFN2/c15-12-7-10(4-5-13(12)17)14(18)19-8-9-2-1-3-11(16)6-9/h1-7H,8H2,(H2,18,19)
InChIKeyDSMOGJZOFGPUGF-UHFFFAOYSA-N
MW341.61 g/mol
LogP4.15
Rot. Bonds3

About 3-bromo-N'-[(3-chlorophenyl)methyl]-4-fluorobenzenecarboximidamide

3-bromo-N'-[(3-chlorophenyl)methyl]-4-fluorobenzenecarboximidamide (PubChem CID 20706428) has the molecular formula C14H11BrClFN2 and a molecular weight of 341.61 g/mol. Its IUPAC name is 3-bromo-N'-[(3-chlorophenyl)methyl]-4-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-N'-[(3-chlorophenyl)methyl]-4-fluorobenzenecarboximidamide
PubChem CID20706428
Molecular FormulaC14H11BrClFN2
Molecular Weight341.61 g/mol
Exact Mass339.98
IUPAC Name3-bromo-N'-[(3-chlorophenyl)methyl]-4-fluorobenzenecarboximidamide
SMILESN/C(=N\Cc1cccc(Cl)c1)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H11BrClFN2/c15-12-7-10(4-5-13(12)17)14(18)19-8-9-2-1-3-11(16)6-9/h1-7H,8H2,(H2,18,19)
InChIKeyDSMOGJZOFGPUGF-UHFFFAOYSA-N
XLogP4.15
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.61
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N'-[(3-chlorophenyl)methyl]-4-fluorobenzenecarboximidamide?
The IUPAC name of 3-bromo-N'-[(3-chlorophenyl)methyl]-4-fluorobenzenecarboximidamide (CID 20706428) is 3-bromo-N'-[(3-chlorophenyl)methyl]-4-fluorobenzenecarboximidamide.
What is the SMILES notation for 3-bromo-N'-[(3-chlorophenyl)methyl]-4-fluorobenzenecarboximidamide?
The canonical SMILES for 3-bromo-N'-[(3-chlorophenyl)methyl]-4-fluorobenzenecarboximidamide is N/C(=N\Cc1cccc(Cl)c1)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-N'-[(3-chlorophenyl)methyl]-4-fluorobenzenecarboximidamide?
The InChIKey is DSMOGJZOFGPUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClFN2/c15-12-7-10(4-5-13(12)17)14(18)19-8-9-2-1-3-11(16)6-9/h1-7H,8H2,(H2,18,19).
What are the key properties of 3-bromo-N'-[(3-chlorophenyl)methyl]-4-fluorobenzenecarboximidamide?
3-bromo-N'-[(3-chlorophenyl)methyl]-4-fluorobenzenecarboximidamide has a molecular weight of 341.61 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N'-[(3-chlorophenyl)methyl]-4-fluorobenzenecarboximidamide is sourced from PubChem (CID 20706428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).