3-bromo-5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-2-ethoxyaniline

C15H13BrCl2FNO — CID 43234747

IUPAC3-bromo-5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-2-ethoxyaniline
SMILESCCOc1c(Br)cc(Cl)cc1NCc1c(F)cccc1Cl
InChIInChI=1S/C15H13BrCl2FNO/c1-2-21-15-11(16)6-9(17)7-14(15)20-8-10-12(18)4-3-5-13(10)19/h3-7,20H,2,8H2,1H3
InChIKeyPZPVRUNQGASABE-UHFFFAOYSA-N
MW393.08 g/mol
LogP5.91
Rot. Bonds5

About 3-bromo-5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-2-ethoxyaniline

3-bromo-5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-2-ethoxyaniline (PubChem CID 43234747) has the molecular formula C15H13BrCl2FNO and a molecular weight of 393.08 g/mol. Its IUPAC name is 3-bromo-5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-2-ethoxyaniline.

Molecular Properties

Compound Name3-bromo-5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-2-ethoxyaniline
PubChem CID43234747
Molecular FormulaC15H13BrCl2FNO
Molecular Weight393.08 g/mol
Exact Mass390.95
IUPAC Name3-bromo-5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-2-ethoxyaniline
SMILESCCOc1c(Br)cc(Cl)cc1NCc1c(F)cccc1Cl
InChIInChI=1S/C15H13BrCl2FNO/c1-2-21-15-11(16)6-9(17)7-14(15)20-8-10-12(18)4-3-5-13(10)19/h3-7,20H,2,8H2,1H3
InChIKeyPZPVRUNQGASABE-UHFFFAOYSA-N
XLogP5.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.08
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-2-ethoxyaniline?
The IUPAC name of 3-bromo-5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-2-ethoxyaniline (CID 43234747) is 3-bromo-5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-2-ethoxyaniline.
What is the SMILES notation for 3-bromo-5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-2-ethoxyaniline?
The canonical SMILES for 3-bromo-5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-2-ethoxyaniline is CCOc1c(Br)cc(Cl)cc1NCc1c(F)cccc1Cl.
What is the InChIKey of 3-bromo-5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-2-ethoxyaniline?
The InChIKey is PZPVRUNQGASABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrCl2FNO/c1-2-21-15-11(16)6-9(17)7-14(15)20-8-10-12(18)4-3-5-13(10)19/h3-7,20H,2,8H2,1H3.
What are the key properties of 3-bromo-5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-2-ethoxyaniline?
3-bromo-5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-2-ethoxyaniline has a molecular weight of 393.08 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-2-ethoxyaniline is sourced from PubChem (CID 43234747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).