2-bromo-N-(pyridazin-3-ylmethyl)-4-(trifluoromethyl)aniline

C12H9BrF3N3 — CID 106896638

IUPAC2-bromo-N-(pyridazin-3-ylmethyl)-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(NCc2cccnn2)c(Br)c1
InChIInChI=1S/C12H9BrF3N3/c13-10-6-8(12(14,15)16)3-4-11(10)17-7-9-2-1-5-18-19-9/h1-6,17H,7H2
InChIKeyNQUMFZSRRNTQDI-UHFFFAOYSA-N
MW332.12 g/mol
LogP3.87
Rot. Bonds3

About 2-bromo-N-(pyridazin-3-ylmethyl)-4-(trifluoromethyl)aniline

2-bromo-N-(pyridazin-3-ylmethyl)-4-(trifluoromethyl)aniline (PubChem CID 106896638) has the molecular formula C12H9BrF3N3 and a molecular weight of 332.12 g/mol. Its IUPAC name is 2-bromo-N-(pyridazin-3-ylmethyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-bromo-N-(pyridazin-3-ylmethyl)-4-(trifluoromethyl)aniline
PubChem CID106896638
Molecular FormulaC12H9BrF3N3
Molecular Weight332.12 g/mol
Exact Mass330.99
IUPAC Name2-bromo-N-(pyridazin-3-ylmethyl)-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(NCc2cccnn2)c(Br)c1
InChIInChI=1S/C12H9BrF3N3/c13-10-6-8(12(14,15)16)3-4-11(10)17-7-9-2-1-5-18-19-9/h1-6,17H,7H2
InChIKeyNQUMFZSRRNTQDI-UHFFFAOYSA-N
XLogP3.87
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.12
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-[(3-ethyl-2-pyridinyl)methyl]-4-(trifluoromethyl)aniline
CID 82736346
2-fluoro-1-N-(pyridazin-3-ylmethyl)benzene-1,4-diamine
CID 106894891
[3-[[2-bromo-4-(trifluoromethyl)anilino]methyl]phenyl]methanol
CID 115512029
2-bromo-N-[(3-methyl-4-pyridinyl)methyl]-4-(trifluoromethyl)aniline
CID 114701044
2-bromo-N-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)aniline
CID 115511612
2-[5-methyl-3-(pyridazin-3-ylmethylamino)-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 171763616
2-bromo-4-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline
CID 115520630
2-bromo-N-[(2,4-difluorophenyl)methyl]-4-(trifluoromethyl)aniline
CID 115511648
2-bromo-N-prop-2-enyl-4-(trifluoromethyl)aniline
CID 115511646
2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline
CID 103846358
2-chloro-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)aniline
CID 43714578
2-bromo-4-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)aniline
CID 83144259

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(pyridazin-3-ylmethyl)-4-(trifluoromethyl)aniline?
The IUPAC name of 2-bromo-N-(pyridazin-3-ylmethyl)-4-(trifluoromethyl)aniline (CID 106896638) is 2-bromo-N-(pyridazin-3-ylmethyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-bromo-N-(pyridazin-3-ylmethyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-bromo-N-(pyridazin-3-ylmethyl)-4-(trifluoromethyl)aniline is FC(F)(F)c1ccc(NCc2cccnn2)c(Br)c1.
What is the InChIKey of 2-bromo-N-(pyridazin-3-ylmethyl)-4-(trifluoromethyl)aniline?
The InChIKey is NQUMFZSRRNTQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3N3/c13-10-6-8(12(14,15)16)3-4-11(10)17-7-9-2-1-5-18-19-9/h1-6,17H,7H2.
What are the key properties of 2-bromo-N-(pyridazin-3-ylmethyl)-4-(trifluoromethyl)aniline?
2-bromo-N-(pyridazin-3-ylmethyl)-4-(trifluoromethyl)aniline has a molecular weight of 332.12 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(pyridazin-3-ylmethyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 106896638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).