N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-fluoro-2-iodoaniline

C15H14BrFINO2 — CID 79759188

IUPACN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-fluoro-2-iodoaniline
SMILESCOc1cc(Br)c(CNc2ccc(F)cc2I)cc1OC
InChIInChI=1S/C15H14BrFINO2/c1-20-14-5-9(11(16)7-15(14)21-2)8-19-13-4-3-10(17)6-12(13)18/h3-7,19H,8H2,1-2H3
InChIKeyUJXFIVMPWCIXHK-UHFFFAOYSA-N
MW466.09 g/mol
LogP4.82
Rot. Bonds5

About N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-fluoro-2-iodoaniline

N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-fluoro-2-iodoaniline (PubChem CID 79759188) has the molecular formula C15H14BrFINO2 and a molecular weight of 466.09 g/mol. Its IUPAC name is N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-fluoro-2-iodoaniline.

Molecular Properties

Compound NameN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-fluoro-2-iodoaniline
PubChem CID79759188
Molecular FormulaC15H14BrFINO2
Molecular Weight466.09 g/mol
Exact Mass464.92
IUPAC NameN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-fluoro-2-iodoaniline
SMILESCOc1cc(Br)c(CNc2ccc(F)cc2I)cc1OC
InChIInChI=1S/C15H14BrFINO2/c1-20-14-5-9(11(16)7-15(14)21-2)8-19-13-4-3-10(17)6-12(13)18/h3-7,19H,8H2,1-2H3
InChIKeyUJXFIVMPWCIXHK-UHFFFAOYSA-N
XLogP4.82
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.09
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-iodoaniline
CID 79768476
N-[(2-bromophenyl)methyl]-4-fluoro-2-iodoaniline
CID 79769241
4-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-2-iodoaniline
CID 79768402
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3,5-difluoroaniline
CID 43425592
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 43220838
2-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-5-fluoroaniline
CID 107633175
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methylaniline
CID 1115738
N-[(2-bromo-5-fluorophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 43380826
4-[(4-fluoro-2-iodoanilino)methyl]-2-methoxybenzonitrile
CID 106787689
N-[(2-chloro-4-fluorophenyl)methyl]-4-fluoro-2-iodoaniline
CID 79769585
5-bromo-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylaniline
CID 43787810
N-[(2,5-dimethylphenyl)methyl]-4-fluoro-2-iodoaniline
CID 79768890

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-fluoro-2-iodoaniline?
The IUPAC name of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-fluoro-2-iodoaniline (CID 79759188) is N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-fluoro-2-iodoaniline.
What is the SMILES notation for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-fluoro-2-iodoaniline?
The canonical SMILES for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-fluoro-2-iodoaniline is COc1cc(Br)c(CNc2ccc(F)cc2I)cc1OC.
What is the InChIKey of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-fluoro-2-iodoaniline?
The InChIKey is UJXFIVMPWCIXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFINO2/c1-20-14-5-9(11(16)7-15(14)21-2)8-19-13-4-3-10(17)6-12(13)18/h3-7,19H,8H2,1-2H3.
What are the key properties of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-fluoro-2-iodoaniline?
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-fluoro-2-iodoaniline has a molecular weight of 466.09 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-fluoro-2-iodoaniline is sourced from PubChem (CID 79759188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).