N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methoxyaniline

C15H14Br2FNO2 — CID 43775873

IUPACN-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methoxyaniline
SMILESCOc1ccc(NCc2cc(Br)cc(Br)c2OC)cc1F
InChIInChI=1S/C15H14Br2FNO2/c1-20-14-4-3-11(7-13(14)18)19-8-9-5-10(16)6-12(17)15(9)21-2/h3-7,19H,8H2,1-2H3
InChIKeyNYSDNQSUNYWVKW-UHFFFAOYSA-N
MW419.09 g/mol
LogP4.98
Rot. Bonds5

About N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methoxyaniline

N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methoxyaniline (PubChem CID 43775873) has the molecular formula C15H14Br2FNO2 and a molecular weight of 419.09 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methoxyaniline.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methoxyaniline
PubChem CID43775873
Molecular FormulaC15H14Br2FNO2
Molecular Weight419.09 g/mol
Exact Mass416.94
IUPAC NameN-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methoxyaniline
SMILESCOc1ccc(NCc2cc(Br)cc(Br)c2OC)cc1F
InChIInChI=1S/C15H14Br2FNO2/c1-20-14-4-3-11(7-13(14)18)19-8-9-5-10(16)6-12(17)15(9)21-2/h3-7,19H,8H2,1-2H3
InChIKeyNYSDNQSUNYWVKW-UHFFFAOYSA-N
XLogP4.98
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.09
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methylaniline
CID 43764382
N-[(5-bromo-2-fluorophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 43380671
N-[(2-bromo-5-fluorophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 43380826
5-bromo-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-methoxyaniline
CID 63456231
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-2-methylaniline
CID 63454694
4-bromo-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
CID 65437481
2,4,6-tribromo-N-[(3,5-dibromo-2-methoxyphenyl)methyl]aniline
CID 63425377
N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 106263207
4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-3-methoxyaniline
CID 82858279
2-[4-[(3,5-dibromo-2-methoxyphenyl)methylamino]phenyl]acetonitrile
CID 43786400
N-[(5-bromo-2-methoxyphenyl)methyl]-3,4,5-trifluoroaniline
CID 62810813
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile
CID 43762467

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methoxyaniline?
The IUPAC name of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methoxyaniline (CID 43775873) is N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methoxyaniline.
What is the SMILES notation for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methoxyaniline?
The canonical SMILES for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methoxyaniline is COc1ccc(NCc2cc(Br)cc(Br)c2OC)cc1F.
What is the InChIKey of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methoxyaniline?
The InChIKey is NYSDNQSUNYWVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2FNO2/c1-20-14-4-3-11(7-13(14)18)19-8-9-5-10(16)6-12(17)15(9)21-2/h3-7,19H,8H2,1-2H3.
What are the key properties of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methoxyaniline?
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methoxyaniline has a molecular weight of 419.09 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methoxyaniline is sourced from PubChem (CID 43775873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).