4-bromo-N-[(6-bromo-2-pyridinyl)methyl]-2-(trifluoromethoxy)aniline

C13H9Br2F3N2O — CID 103192772

IUPAC4-bromo-N-[(6-bromo-2-pyridinyl)methyl]-2-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1cc(Br)ccc1NCc1cccc(Br)n1
InChIInChI=1S/C13H9Br2F3N2O/c14-8-4-5-10(11(6-8)21-13(16,17)18)19-7-9-2-1-3-12(15)20-9/h1-6,19H,7H2
InChIKeyLVZZNJPHUTVRFQ-UHFFFAOYSA-N
MW426.03 g/mol
LogP5.12
Rot. Bonds4

About 4-bromo-N-[(6-bromo-2-pyridinyl)methyl]-2-(trifluoromethoxy)aniline

4-bromo-N-[(6-bromo-2-pyridinyl)methyl]-2-(trifluoromethoxy)aniline (PubChem CID 103192772) has the molecular formula C13H9Br2F3N2O and a molecular weight of 426.03 g/mol. Its IUPAC name is 4-bromo-N-[(6-bromo-2-pyridinyl)methyl]-2-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name4-bromo-N-[(6-bromo-2-pyridinyl)methyl]-2-(trifluoromethoxy)aniline
PubChem CID103192772
Molecular FormulaC13H9Br2F3N2O
Molecular Weight426.03 g/mol
Exact Mass423.90
IUPAC Name4-bromo-N-[(6-bromo-2-pyridinyl)methyl]-2-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1cc(Br)ccc1NCc1cccc(Br)n1
InChIInChI=1S/C13H9Br2F3N2O/c14-8-4-5-10(11(6-8)21-13(16,17)18)19-7-9-2-1-3-12(15)20-9/h1-6,19H,7H2
InChIKeyLVZZNJPHUTVRFQ-UHFFFAOYSA-N
XLogP5.12
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.03
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-4-bromo-2-(trifluoromethoxy)aniline
CID 103192753
4-bromo-N-(pyridin-3-ylmethyl)-2-(trifluoromethoxy)aniline
CID 103192963
4-bromo-N-[(4-fluorophenyl)methyl]-2-(trifluoromethoxy)aniline
CID 103193003
4-bromo-N-(3,3-dimethylbutyl)-2-(trifluoromethoxy)aniline
CID 103192792
4-bromo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(trifluoromethoxy)aniline
CID 103242797
4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-(trifluoromethoxy)aniline
CID 103192805
N-[(6-bromo-2-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline
CID 115937775
4-bromo-N-prop-2-ynyl-2-(trifluoromethoxy)aniline
CID 103192759
4-bromo-N-(3-methylbut-2-enyl)-2-(trifluoromethoxy)aniline
CID 107900413
4-bromo-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethoxy)aniline
CID 103193205
4-bromo-N-(2-ethylbutyl)-2-(trifluoromethoxy)aniline
CID 103192902
N-[(6-bromo-2-pyridinyl)methyl]-4-fluoro-2-iodoaniline
CID 112582493

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(6-bromo-2-pyridinyl)methyl]-2-(trifluoromethoxy)aniline?
The IUPAC name of 4-bromo-N-[(6-bromo-2-pyridinyl)methyl]-2-(trifluoromethoxy)aniline (CID 103192772) is 4-bromo-N-[(6-bromo-2-pyridinyl)methyl]-2-(trifluoromethoxy)aniline.
What is the SMILES notation for 4-bromo-N-[(6-bromo-2-pyridinyl)methyl]-2-(trifluoromethoxy)aniline?
The canonical SMILES for 4-bromo-N-[(6-bromo-2-pyridinyl)methyl]-2-(trifluoromethoxy)aniline is FC(F)(F)Oc1cc(Br)ccc1NCc1cccc(Br)n1.
What is the InChIKey of 4-bromo-N-[(6-bromo-2-pyridinyl)methyl]-2-(trifluoromethoxy)aniline?
The InChIKey is LVZZNJPHUTVRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2F3N2O/c14-8-4-5-10(11(6-8)21-13(16,17)18)19-7-9-2-1-3-12(15)20-9/h1-6,19H,7H2.
What are the key properties of 4-bromo-N-[(6-bromo-2-pyridinyl)methyl]-2-(trifluoromethoxy)aniline?
4-bromo-N-[(6-bromo-2-pyridinyl)methyl]-2-(trifluoromethoxy)aniline has a molecular weight of 426.03 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(6-bromo-2-pyridinyl)methyl]-2-(trifluoromethoxy)aniline is sourced from PubChem (CID 103192772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).