methyl 4-azido-5-bromo-2-(2,4-dichloroanilino)-3-fluorobenzoate

C14H8BrCl2FN4O2 — CID 86598636

IUPACmethyl 4-azido-5-bromo-2-(2,4-dichloroanilino)-3-fluorobenzoate
SMILESCOC(=O)c1cc(Br)c(N=[N+]=[N-])c(F)c1Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H8BrCl2FN4O2/c1-24-14(23)7-5-8(15)13(21-22-19)11(18)12(7)20-10-3-2-6(16)4-9(10)17/h2-5,20H,1H3
InChIKeyYXLUDPNLPXZGKX-UHFFFAOYSA-N
MW434.05 g/mol
LogP6.37
Rot. Bonds4

About methyl 4-azido-5-bromo-2-(2,4-dichloroanilino)-3-fluorobenzoate

methyl 4-azido-5-bromo-2-(2,4-dichloroanilino)-3-fluorobenzoate (PubChem CID 86598636) has the molecular formula C14H8BrCl2FN4O2 and a molecular weight of 434.05 g/mol. Its IUPAC name is methyl 4-azido-5-bromo-2-(2,4-dichloroanilino)-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-azido-5-bromo-2-(2,4-dichloroanilino)-3-fluorobenzoate
PubChem CID86598636
Molecular FormulaC14H8BrCl2FN4O2
Molecular Weight434.05 g/mol
Exact Mass431.92
IUPAC Namemethyl 4-azido-5-bromo-2-(2,4-dichloroanilino)-3-fluorobenzoate
SMILESCOC(=O)c1cc(Br)c(N=[N+]=[N-])c(F)c1Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H8BrCl2FN4O2/c1-24-14(23)7-5-8(15)13(21-22-19)11(18)12(7)20-10-3-2-6(16)4-9(10)17/h2-5,20H,1H3
InChIKeyYXLUDPNLPXZGKX-UHFFFAOYSA-N
XLogP6.37
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.05
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-azido-5-bromo-2-(2,4-dichloroanilino)-3-fluorobenzoate?
The IUPAC name of methyl 4-azido-5-bromo-2-(2,4-dichloroanilino)-3-fluorobenzoate (CID 86598636) is methyl 4-azido-5-bromo-2-(2,4-dichloroanilino)-3-fluorobenzoate.
What is the SMILES notation for methyl 4-azido-5-bromo-2-(2,4-dichloroanilino)-3-fluorobenzoate?
The canonical SMILES for methyl 4-azido-5-bromo-2-(2,4-dichloroanilino)-3-fluorobenzoate is COC(=O)c1cc(Br)c(N=[N+]=[N-])c(F)c1Nc1ccc(Cl)cc1Cl.
What is the InChIKey of methyl 4-azido-5-bromo-2-(2,4-dichloroanilino)-3-fluorobenzoate?
The InChIKey is YXLUDPNLPXZGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrCl2FN4O2/c1-24-14(23)7-5-8(15)13(21-22-19)11(18)12(7)20-10-3-2-6(16)4-9(10)17/h2-5,20H,1H3.
What are the key properties of methyl 4-azido-5-bromo-2-(2,4-dichloroanilino)-3-fluorobenzoate?
methyl 4-azido-5-bromo-2-(2,4-dichloroanilino)-3-fluorobenzoate has a molecular weight of 434.05 g/mol, XLogP of 6.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-azido-5-bromo-2-(2,4-dichloroanilino)-3-fluorobenzoate is sourced from PubChem (CID 86598636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).