4-bromo-N-[(4-chlorophenyl)methyl]-5-fluoro-2-nitroaniline

C13H9BrClFN2O2 — CID 66109871

IUPAC4-bromo-N-[(4-chlorophenyl)methyl]-5-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Br)c(F)cc1NCc1ccc(Cl)cc1
InChIInChI=1S/C13H9BrClFN2O2/c14-10-5-13(18(19)20)12(6-11(10)16)17-7-8-1-3-9(15)4-2-8/h1-6,17H,7H2
InChIKeyYIYMTRBGQGYHOM-UHFFFAOYSA-N
MW359.58 g/mol
LogP4.76
Rot. Bonds4

About 4-bromo-N-[(4-chlorophenyl)methyl]-5-fluoro-2-nitroaniline

4-bromo-N-[(4-chlorophenyl)methyl]-5-fluoro-2-nitroaniline (PubChem CID 66109871) has the molecular formula C13H9BrClFN2O2 and a molecular weight of 359.58 g/mol. Its IUPAC name is 4-bromo-N-[(4-chlorophenyl)methyl]-5-fluoro-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-[(4-chlorophenyl)methyl]-5-fluoro-2-nitroaniline
PubChem CID66109871
Molecular FormulaC13H9BrClFN2O2
Molecular Weight359.58 g/mol
Exact Mass357.95
IUPAC Name4-bromo-N-[(4-chlorophenyl)methyl]-5-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Br)c(F)cc1NCc1ccc(Cl)cc1
InChIInChI=1S/C13H9BrClFN2O2/c14-10-5-13(18(19)20)12(6-11(10)16)17-7-8-1-3-9(15)4-2-8/h1-6,17H,7H2
InChIKeyYIYMTRBGQGYHOM-UHFFFAOYSA-N
XLogP4.76
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.58
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-chlorophenyl)methyl]-5-fluoro-2-nitroaniline?
The IUPAC name of 4-bromo-N-[(4-chlorophenyl)methyl]-5-fluoro-2-nitroaniline (CID 66109871) is 4-bromo-N-[(4-chlorophenyl)methyl]-5-fluoro-2-nitroaniline.
What is the SMILES notation for 4-bromo-N-[(4-chlorophenyl)methyl]-5-fluoro-2-nitroaniline?
The canonical SMILES for 4-bromo-N-[(4-chlorophenyl)methyl]-5-fluoro-2-nitroaniline is O=[N+]([O-])c1cc(Br)c(F)cc1NCc1ccc(Cl)cc1.
What is the InChIKey of 4-bromo-N-[(4-chlorophenyl)methyl]-5-fluoro-2-nitroaniline?
The InChIKey is YIYMTRBGQGYHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFN2O2/c14-10-5-13(18(19)20)12(6-11(10)16)17-7-8-1-3-9(15)4-2-8/h1-6,17H,7H2.
What are the key properties of 4-bromo-N-[(4-chlorophenyl)methyl]-5-fluoro-2-nitroaniline?
4-bromo-N-[(4-chlorophenyl)methyl]-5-fluoro-2-nitroaniline has a molecular weight of 359.58 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-chlorophenyl)methyl]-5-fluoro-2-nitroaniline is sourced from PubChem (CID 66109871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).