3-bromo-N-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-2-methoxyaniline

C14H11Br2ClFNO — CID 43234013

IUPAC3-bromo-N-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-2-methoxyaniline
SMILESCOc1c(Br)cc(Cl)cc1NCc1ccc(Br)cc1F
InChIInChI=1S/C14H11Br2ClFNO/c1-20-14-11(16)5-10(17)6-13(14)19-7-8-2-3-9(15)4-12(8)18/h2-6,19H,7H2,1H3
InChIKeyQKQMUDOKTVRMEL-UHFFFAOYSA-N
MW423.51 g/mol
LogP5.62
Rot. Bonds4

About 3-bromo-N-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-2-methoxyaniline

3-bromo-N-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-2-methoxyaniline (PubChem CID 43234013) has the molecular formula C14H11Br2ClFNO and a molecular weight of 423.51 g/mol. Its IUPAC name is 3-bromo-N-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-2-methoxyaniline.

Molecular Properties

Compound Name3-bromo-N-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-2-methoxyaniline
PubChem CID43234013
Molecular FormulaC14H11Br2ClFNO
Molecular Weight423.51 g/mol
Exact Mass420.89
IUPAC Name3-bromo-N-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-2-methoxyaniline
SMILESCOc1c(Br)cc(Cl)cc1NCc1ccc(Br)cc1F
InChIInChI=1S/C14H11Br2ClFNO/c1-20-14-11(16)5-10(17)6-13(14)19-7-8-2-3-9(15)4-12(8)18/h2-6,19H,7H2,1H3
InChIKeyQKQMUDOKTVRMEL-UHFFFAOYSA-N
XLogP5.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-bromo-N-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-2-methoxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-2-methoxyaniline?
The IUPAC name of 3-bromo-N-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-2-methoxyaniline (CID 43234013) is 3-bromo-N-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-2-methoxyaniline.
What is the SMILES notation for 3-bromo-N-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-2-methoxyaniline?
The canonical SMILES for 3-bromo-N-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-2-methoxyaniline is COc1c(Br)cc(Cl)cc1NCc1ccc(Br)cc1F.
What is the InChIKey of 3-bromo-N-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-2-methoxyaniline?
The InChIKey is QKQMUDOKTVRMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2ClFNO/c1-20-14-11(16)5-10(17)6-13(14)19-7-8-2-3-9(15)4-12(8)18/h2-6,19H,7H2,1H3.
What are the key properties of 3-bromo-N-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-2-methoxyaniline?
3-bromo-N-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-2-methoxyaniline has a molecular weight of 423.51 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-2-methoxyaniline is sourced from PubChem (CID 43234013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).