3-bromo-5-chloro-2-[(5-chloro-2-fluorophenyl)methoxy]aniline

C13H9BrCl2FNO — CID 103046232

IUPAC3-bromo-5-chloro-2-[(5-chloro-2-fluorophenyl)methoxy]aniline
SMILESNc1cc(Cl)cc(Br)c1OCc1cc(Cl)ccc1F
InChIInChI=1S/C13H9BrCl2FNO/c14-10-4-9(16)5-12(18)13(10)19-6-7-3-8(15)1-2-11(7)17/h1-5H,6,18H2
InChIKeyYYWIUVUUJVODDT-UHFFFAOYSA-N
MW365.03 g/mol
LogP5.06
Rot. Bonds3

About 3-bromo-5-chloro-2-[(5-chloro-2-fluorophenyl)methoxy]aniline

3-bromo-5-chloro-2-[(5-chloro-2-fluorophenyl)methoxy]aniline (PubChem CID 103046232) has the molecular formula C13H9BrCl2FNO and a molecular weight of 365.03 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-[(5-chloro-2-fluorophenyl)methoxy]aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-[(5-chloro-2-fluorophenyl)methoxy]aniline
PubChem CID103046232
Molecular FormulaC13H9BrCl2FNO
Molecular Weight365.03 g/mol
Exact Mass362.92
IUPAC Name3-bromo-5-chloro-2-[(5-chloro-2-fluorophenyl)methoxy]aniline
SMILESNc1cc(Cl)cc(Br)c1OCc1cc(Cl)ccc1F
InChIInChI=1S/C13H9BrCl2FNO/c14-10-4-9(16)5-12(18)13(10)19-6-7-3-8(15)1-2-11(7)17/h1-5H,6,18H2
InChIKeyYYWIUVUUJVODDT-UHFFFAOYSA-N
XLogP5.06
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.03
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-[(5-chloro-2-fluorophenyl)methoxy]aniline?
The IUPAC name of 3-bromo-5-chloro-2-[(5-chloro-2-fluorophenyl)methoxy]aniline (CID 103046232) is 3-bromo-5-chloro-2-[(5-chloro-2-fluorophenyl)methoxy]aniline.
What is the SMILES notation for 3-bromo-5-chloro-2-[(5-chloro-2-fluorophenyl)methoxy]aniline?
The canonical SMILES for 3-bromo-5-chloro-2-[(5-chloro-2-fluorophenyl)methoxy]aniline is Nc1cc(Cl)cc(Br)c1OCc1cc(Cl)ccc1F.
What is the InChIKey of 3-bromo-5-chloro-2-[(5-chloro-2-fluorophenyl)methoxy]aniline?
The InChIKey is YYWIUVUUJVODDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrCl2FNO/c14-10-4-9(16)5-12(18)13(10)19-6-7-3-8(15)1-2-11(7)17/h1-5H,6,18H2.
What are the key properties of 3-bromo-5-chloro-2-[(5-chloro-2-fluorophenyl)methoxy]aniline?
3-bromo-5-chloro-2-[(5-chloro-2-fluorophenyl)methoxy]aniline has a molecular weight of 365.03 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-[(5-chloro-2-fluorophenyl)methoxy]aniline is sourced from PubChem (CID 103046232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).