4-bromo-N-[(3,4-dibromophenyl)methyl]-2-fluoroaniline

C13H9Br3FN — CID 113483233

IUPAC4-bromo-N-[(3,4-dibromophenyl)methyl]-2-fluoroaniline
SMILESFc1cc(Br)ccc1NCc1ccc(Br)c(Br)c1
InChIInChI=1S/C13H9Br3FN/c14-9-2-4-13(12(17)6-9)18-7-8-1-3-10(15)11(16)5-8/h1-6,18H,7H2
InChIKeyBDAKJKHTCUPHJR-UHFFFAOYSA-N
MW437.93 g/mol
LogP5.73
Rot. Bonds3

About 4-bromo-N-[(3,4-dibromophenyl)methyl]-2-fluoroaniline

4-bromo-N-[(3,4-dibromophenyl)methyl]-2-fluoroaniline (PubChem CID 113483233) has the molecular formula C13H9Br3FN and a molecular weight of 437.93 g/mol. Its IUPAC name is 4-bromo-N-[(3,4-dibromophenyl)methyl]-2-fluoroaniline.

Molecular Properties

Compound Name4-bromo-N-[(3,4-dibromophenyl)methyl]-2-fluoroaniline
PubChem CID113483233
Molecular FormulaC13H9Br3FN
Molecular Weight437.93 g/mol
Exact Mass434.83
IUPAC Name4-bromo-N-[(3,4-dibromophenyl)methyl]-2-fluoroaniline
SMILESFc1cc(Br)ccc1NCc1ccc(Br)c(Br)c1
InChIInChI=1S/C13H9Br3FN/c14-9-2-4-13(12(17)6-9)18-7-8-1-3-10(15)11(16)5-8/h1-6,18H,7H2
InChIKeyBDAKJKHTCUPHJR-UHFFFAOYSA-N
XLogP5.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.93
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3-bromo-4-chlorophenyl)methyl]-4-chloro-2-fluoroaniline
CID 83236223
4-bromo-2-fluoro-N-(furan-3-ylmethyl)aniline
CID 63203814
4-bromo-2-fluoro-N-[(6-methyl-3-pyridinyl)methyl]aniline
CID 104821802
4-[(4-bromo-2-fluoroanilino)methyl]-2,6-dimethylphenol
CID 28932268
N-[(4-bromophenyl)methyl]-2,4,5-trifluoroaniline
CID 62815003
4-bromo-2-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 28574693
N-[(3-bromo-4-chlorophenyl)methyl]-2-fluoro-4-methylaniline
CID 83235178
4-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-fluoroaniline
CID 63419332
4-bromo-N-[(4-bromo-3-chlorophenyl)methyl]-2-chloroaniline
CID 114076417
4-bromo-N-[(2-bromo-5-methoxyphenyl)methyl]-2-fluoroaniline
CID 65323673
4-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-2-fluoroaniline
CID 114841331
4-bromo-N-[(2,3-difluorophenyl)methyl]-2-fluoroaniline
CID 43658804

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3,4-dibromophenyl)methyl]-2-fluoroaniline?
The IUPAC name of 4-bromo-N-[(3,4-dibromophenyl)methyl]-2-fluoroaniline (CID 113483233) is 4-bromo-N-[(3,4-dibromophenyl)methyl]-2-fluoroaniline.
What is the SMILES notation for 4-bromo-N-[(3,4-dibromophenyl)methyl]-2-fluoroaniline?
The canonical SMILES for 4-bromo-N-[(3,4-dibromophenyl)methyl]-2-fluoroaniline is Fc1cc(Br)ccc1NCc1ccc(Br)c(Br)c1.
What is the InChIKey of 4-bromo-N-[(3,4-dibromophenyl)methyl]-2-fluoroaniline?
The InChIKey is BDAKJKHTCUPHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br3FN/c14-9-2-4-13(12(17)6-9)18-7-8-1-3-10(15)11(16)5-8/h1-6,18H,7H2.
What are the key properties of 4-bromo-N-[(3,4-dibromophenyl)methyl]-2-fluoroaniline?
4-bromo-N-[(3,4-dibromophenyl)methyl]-2-fluoroaniline has a molecular weight of 437.93 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3,4-dibromophenyl)methyl]-2-fluoroaniline is sourced from PubChem (CID 113483233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).