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

C15H13Br2ClFNO — CID 43234021

IUPAC3-bromo-N-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-2-ethoxyaniline
SMILESCCOc1c(Br)cc(Cl)cc1NCc1ccc(Br)cc1F
InChIInChI=1S/C15H13Br2ClFNO/c1-2-21-15-12(17)6-11(18)7-14(15)20-8-9-3-4-10(16)5-13(9)19/h3-7,20H,2,8H2,1H3
InChIKeyOQYGFGJTBZJZOE-UHFFFAOYSA-N
MW437.53 g/mol
LogP6.01
Rot. Bonds5

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

3-bromo-N-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-2-ethoxyaniline (PubChem CID 43234021) has the molecular formula C15H13Br2ClFNO and a molecular weight of 437.53 g/mol. Its IUPAC name is 3-bromo-N-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-2-ethoxyaniline.

Molecular Properties

Compound Name3-bromo-N-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-2-ethoxyaniline
PubChem CID43234021
Molecular FormulaC15H13Br2ClFNO
Molecular Weight437.53 g/mol
Exact Mass434.90
IUPAC Name3-bromo-N-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-2-ethoxyaniline
SMILESCCOc1c(Br)cc(Cl)cc1NCc1ccc(Br)cc1F
InChIInChI=1S/C15H13Br2ClFNO/c1-2-21-15-12(17)6-11(18)7-14(15)20-8-9-3-4-10(16)5-13(9)19/h3-7,20H,2,8H2,1H3
InChIKeyOQYGFGJTBZJZOE-UHFFFAOYSA-N
XLogP6.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.53
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-2-ethoxyaniline?
The IUPAC name of 3-bromo-N-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-2-ethoxyaniline (CID 43234021) is 3-bromo-N-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-2-ethoxyaniline.
What is the SMILES notation for 3-bromo-N-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-2-ethoxyaniline?
The canonical SMILES for 3-bromo-N-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-2-ethoxyaniline is CCOc1c(Br)cc(Cl)cc1NCc1ccc(Br)cc1F.
What is the InChIKey of 3-bromo-N-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-2-ethoxyaniline?
The InChIKey is OQYGFGJTBZJZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2ClFNO/c1-2-21-15-12(17)6-11(18)7-14(15)20-8-9-3-4-10(16)5-13(9)19/h3-7,20H,2,8H2,1H3.
What are the key properties of 3-bromo-N-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-2-ethoxyaniline?
3-bromo-N-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-2-ethoxyaniline has a molecular weight of 437.53 g/mol, XLogP of 6.01, 5 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-ethoxyaniline is sourced from PubChem (CID 43234021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).