2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-chloroaniline

C13H9Br2ClFN — CID 103478325

IUPAC2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-chloroaniline
SMILESFc1ccc(CNc2cccc(Cl)c2Br)cc1Br
InChIInChI=1S/C13H9Br2ClFN/c14-9-6-8(4-5-11(9)17)7-18-12-3-1-2-10(16)13(12)15/h1-6,18H,7H2
InChIKeyNJBPGKPEAJFXEQ-UHFFFAOYSA-N
MW393.48 g/mol
LogP5.62
Rot. Bonds3

About 2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-chloroaniline

2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-chloroaniline (PubChem CID 103478325) has the molecular formula C13H9Br2ClFN and a molecular weight of 393.48 g/mol. Its IUPAC name is 2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-chloroaniline.

Molecular Properties

Compound Name2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-chloroaniline
PubChem CID103478325
Molecular FormulaC13H9Br2ClFN
Molecular Weight393.48 g/mol
Exact Mass390.88
IUPAC Name2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-chloroaniline
SMILESFc1ccc(CNc2cccc(Cl)c2Br)cc1Br
InChIInChI=1S/C13H9Br2ClFN/c14-9-6-8(4-5-11(9)17)7-18-12-3-1-2-10(16)13(12)15/h1-6,18H,7H2
InChIKeyNJBPGKPEAJFXEQ-UHFFFAOYSA-N
XLogP5.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-fluoroaniline
CID 43381912
N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-4-fluoroaniline
CID 29079789
N-[(4-bromo-3-fluorophenyl)methyl]-3-chloro-2-fluoroaniline
CID 81436139
2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-4-methylaniline
CID 104722568
N-benzyl-2-bromo-3-chloroaniline
CID 103477865
N-[(3-bromo-4-fluorophenyl)methyl]-2,5-dichloro-4-methylaniline
CID 104726083
N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2-methylaniline
CID 30059054
N-[(3-bromo-4-chlorophenyl)methyl]-3-fluoro-2-methylaniline
CID 83229913
N-[(4-bromo-3-fluorophenyl)methyl]-3-chloro-2-methylaniline
CID 81432615
2,3-dichloro-N-[(3,4-dibromophenyl)methyl]aniline
CID 113483253
N-[(3-bromo-4-chlorophenyl)methyl]-4-chloro-2-fluoroaniline
CID 83236223
2-bromo-3-chloro-N-[(4-chloro-3-nitrophenyl)methyl]aniline
CID 103478945

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-chloroaniline?
The IUPAC name of 2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-chloroaniline (CID 103478325) is 2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-chloroaniline.
What is the SMILES notation for 2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-chloroaniline?
The canonical SMILES for 2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-chloroaniline is Fc1ccc(CNc2cccc(Cl)c2Br)cc1Br.
What is the InChIKey of 2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-chloroaniline?
The InChIKey is NJBPGKPEAJFXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2ClFN/c14-9-6-8(4-5-11(9)17)7-18-12-3-1-2-10(16)13(12)15/h1-6,18H,7H2.
What are the key properties of 2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-chloroaniline?
2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-chloroaniline has a molecular weight of 393.48 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-chloroaniline is sourced from PubChem (CID 103478325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).