methyl 2-(4-bromoanilino)-3-fluoro-4-(methyliminomethylamino)benzoate

C16H15BrFN3O2 — CID 143382823

IUPACmethyl 2-(4-bromoanilino)-3-fluoro-4-(methyliminomethylamino)benzoate
SMILESC/N=C/Nc1ccc(C(=O)OC)c(Nc2ccc(Br)cc2)c1F
InChIInChI=1S/C16H15BrFN3O2/c1-19-9-20-13-8-7-12(16(22)23-2)15(14(13)18)21-11-5-3-10(17)4-6-11/h3-9,21H,1-2H3,(H,19,20)
InChIKeyXJVWOSNDAXFPLC-UHFFFAOYSA-N
MW380.22 g/mol
LogP4.19
Rot. Bonds5

About methyl 2-(4-bromoanilino)-3-fluoro-4-(methyliminomethylamino)benzoate

methyl 2-(4-bromoanilino)-3-fluoro-4-(methyliminomethylamino)benzoate (PubChem CID 143382823) has the molecular formula C16H15BrFN3O2 and a molecular weight of 380.22 g/mol. Its IUPAC name is methyl 2-(4-bromoanilino)-3-fluoro-4-(methyliminomethylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-(4-bromoanilino)-3-fluoro-4-(methyliminomethylamino)benzoate
PubChem CID143382823
Molecular FormulaC16H15BrFN3O2
Molecular Weight380.22 g/mol
Exact Mass379.03
IUPAC Namemethyl 2-(4-bromoanilino)-3-fluoro-4-(methyliminomethylamino)benzoate
SMILESC/N=C/Nc1ccc(C(=O)OC)c(Nc2ccc(Br)cc2)c1F
InChIInChI=1S/C16H15BrFN3O2/c1-19-9-20-13-8-7-12(16(22)23-2)15(14(13)18)21-11-5-3-10(17)4-6-11/h3-9,21H,1-2H3,(H,19,20)
InChIKeyXJVWOSNDAXFPLC-UHFFFAOYSA-N
XLogP4.19
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.22
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 methyl 2-(4-bromoanilino)-3-fluoro-4-(methyliminomethylamino)benzoate?
The IUPAC name of methyl 2-(4-bromoanilino)-3-fluoro-4-(methyliminomethylamino)benzoate (CID 143382823) is methyl 2-(4-bromoanilino)-3-fluoro-4-(methyliminomethylamino)benzoate.
What is the SMILES notation for methyl 2-(4-bromoanilino)-3-fluoro-4-(methyliminomethylamino)benzoate?
The canonical SMILES for methyl 2-(4-bromoanilino)-3-fluoro-4-(methyliminomethylamino)benzoate is C/N=C/Nc1ccc(C(=O)OC)c(Nc2ccc(Br)cc2)c1F.
What is the InChIKey of methyl 2-(4-bromoanilino)-3-fluoro-4-(methyliminomethylamino)benzoate?
The InChIKey is XJVWOSNDAXFPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFN3O2/c1-19-9-20-13-8-7-12(16(22)23-2)15(14(13)18)21-11-5-3-10(17)4-6-11/h3-9,21H,1-2H3,(H,19,20).
What are the key properties of methyl 2-(4-bromoanilino)-3-fluoro-4-(methyliminomethylamino)benzoate?
methyl 2-(4-bromoanilino)-3-fluoro-4-(methyliminomethylamino)benzoate has a molecular weight of 380.22 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromoanilino)-3-fluoro-4-(methyliminomethylamino)benzoate is sourced from PubChem (CID 143382823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).