2,6-dibromo-N-[(3-bromo-4-fluorophenyl)methyl]-4-methylaniline

C14H11Br3FN — CID 28984078

IUPAC2,6-dibromo-N-[(3-bromo-4-fluorophenyl)methyl]-4-methylaniline
SMILESCc1cc(Br)c(NCc2ccc(F)c(Br)c2)c(Br)c1
InChIInChI=1S/C14H11Br3FN/c1-8-4-11(16)14(12(17)5-8)19-7-9-2-3-13(18)10(15)6-9/h2-6,19H,7H2,1H3
InChIKeyCBLKBQAWRDJCOY-UHFFFAOYSA-N
MW451.96 g/mol
LogP6.03
Rot. Bonds3

About 2,6-dibromo-N-[(3-bromo-4-fluorophenyl)methyl]-4-methylaniline

2,6-dibromo-N-[(3-bromo-4-fluorophenyl)methyl]-4-methylaniline (PubChem CID 28984078) has the molecular formula C14H11Br3FN and a molecular weight of 451.96 g/mol. Its IUPAC name is 2,6-dibromo-N-[(3-bromo-4-fluorophenyl)methyl]-4-methylaniline.

Molecular Properties

Compound Name2,6-dibromo-N-[(3-bromo-4-fluorophenyl)methyl]-4-methylaniline
PubChem CID28984078
Molecular FormulaC14H11Br3FN
Molecular Weight451.96 g/mol
Exact Mass448.84
IUPAC Name2,6-dibromo-N-[(3-bromo-4-fluorophenyl)methyl]-4-methylaniline
SMILESCc1cc(Br)c(NCc2ccc(F)c(Br)c2)c(Br)c1
InChIInChI=1S/C14H11Br3FN/c1-8-4-11(16)14(12(17)5-8)19-7-9-2-3-13(18)10(15)6-9/h2-6,19H,7H2,1H3
InChIKeyCBLKBQAWRDJCOY-UHFFFAOYSA-N
XLogP6.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.96
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3-bromo-4-fluorophenyl)methyl]-2,4,6-trimethylaniline
CID 63448598
4-[(2,6-dibromo-4-methylanilino)methyl]-2-fluorophenol
CID 107685346
N-[(3-bromo-4-fluorophenyl)methyl]-2,6-difluoro-3-methylaniline
CID 82818051
4-[(2,6-dibromo-4-methylanilino)methyl]-2-fluorobenzoic acid
CID 106699671
2,6-dibromo-N-[(3,4-dimethoxyphenyl)methyl]-4-methylaniline
CID 28984269
N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2-methylaniline
CID 30059054
2,6-dibromo-N-[(4-methoxy-3-methylphenyl)methyl]-4-methylaniline
CID 43773583
N-[(4-bromo-3-fluorophenyl)methyl]-3,5-dimethylaniline
CID 81436699
N-[(3-bromo-4-fluorophenyl)methyl]hydroxylamine
CID 82686499
2-bromo-4,6-difluoro-N-[(4-methylphenyl)methyl]aniline
CID 43168289
2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-4-methylaniline
CID 104722568
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-fluoroaniline
CID 43381912

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-N-[(3-bromo-4-fluorophenyl)methyl]-4-methylaniline?
The IUPAC name of 2,6-dibromo-N-[(3-bromo-4-fluorophenyl)methyl]-4-methylaniline (CID 28984078) is 2,6-dibromo-N-[(3-bromo-4-fluorophenyl)methyl]-4-methylaniline.
What is the SMILES notation for 2,6-dibromo-N-[(3-bromo-4-fluorophenyl)methyl]-4-methylaniline?
The canonical SMILES for 2,6-dibromo-N-[(3-bromo-4-fluorophenyl)methyl]-4-methylaniline is Cc1cc(Br)c(NCc2ccc(F)c(Br)c2)c(Br)c1.
What is the InChIKey of 2,6-dibromo-N-[(3-bromo-4-fluorophenyl)methyl]-4-methylaniline?
The InChIKey is CBLKBQAWRDJCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br3FN/c1-8-4-11(16)14(12(17)5-8)19-7-9-2-3-13(18)10(15)6-9/h2-6,19H,7H2,1H3.
What are the key properties of 2,6-dibromo-N-[(3-bromo-4-fluorophenyl)methyl]-4-methylaniline?
2,6-dibromo-N-[(3-bromo-4-fluorophenyl)methyl]-4-methylaniline has a molecular weight of 451.96 g/mol, XLogP of 6.03, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-N-[(3-bromo-4-fluorophenyl)methyl]-4-methylaniline is sourced from PubChem (CID 28984078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).