4-bromo-2,5-difluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline

C13H7BrCl3F2N — CID 107609889

IUPAC4-bromo-2,5-difluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline
SMILESFc1cc(NCc2c(Cl)ccc(Cl)c2Cl)c(F)cc1Br
InChIInChI=1S/C13H7BrCl3F2N/c14-7-3-11(19)12(4-10(7)18)20-5-6-8(15)1-2-9(16)13(6)17/h1-4,20H,5H2
InChIKeyZKXSPGRHSMFSAB-UHFFFAOYSA-N
MW401.47 g/mol
LogP6.30
Rot. Bonds3

About 4-bromo-2,5-difluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline

4-bromo-2,5-difluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline (PubChem CID 107609889) has the molecular formula C13H7BrCl3F2N and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-bromo-2,5-difluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2,5-difluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline
PubChem CID107609889
Molecular FormulaC13H7BrCl3F2N
Molecular Weight401.47 g/mol
Exact Mass398.88
IUPAC Name4-bromo-2,5-difluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline
SMILESFc1cc(NCc2c(Cl)ccc(Cl)c2Cl)c(F)cc1Br
InChIInChI=1S/C13H7BrCl3F2N/c14-7-3-11(19)12(4-10(7)18)20-5-6-8(15)1-2-9(16)13(6)17/h1-4,20H,5H2
InChIKeyZKXSPGRHSMFSAB-UHFFFAOYSA-N
XLogP6.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.47
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2,5-difluoroaniline
CID 107609933
2-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 43763353
4-fluoro-3-[(2,3,6-trichlorophenyl)methylamino]benzamide
CID 43783759
5-bromo-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline
CID 102852740
3-chloro-4-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 43772414
5-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline
CID 106263798
2-chloro-4-methyl-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 43772671
4-bromo-N-[(5-bromofuran-2-yl)methyl]-2,5-difluoroaniline
CID 107609488
5-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,4-difluoroaniline
CID 102853232
5-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-2-methylaniline
CID 107591449
4-bromo-2,5-difluoro-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline
CID 107609925
3-bromo-2-(methoxymethyl)-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 78943842

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-difluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline?
The IUPAC name of 4-bromo-2,5-difluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline (CID 107609889) is 4-bromo-2,5-difluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline.
What is the SMILES notation for 4-bromo-2,5-difluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline?
The canonical SMILES for 4-bromo-2,5-difluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline is Fc1cc(NCc2c(Cl)ccc(Cl)c2Cl)c(F)cc1Br.
What is the InChIKey of 4-bromo-2,5-difluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline?
The InChIKey is ZKXSPGRHSMFSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrCl3F2N/c14-7-3-11(19)12(4-10(7)18)20-5-6-8(15)1-2-9(16)13(6)17/h1-4,20H,5H2.
What are the key properties of 4-bromo-2,5-difluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline?
4-bromo-2,5-difluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline has a molecular weight of 401.47 g/mol, XLogP of 6.30, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-difluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline is sourced from PubChem (CID 107609889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).