5-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-methylaniline

C15H14Br2FNO — CID 107591598

IUPAC5-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-methylaniline
SMILESCOc1ccc(CNc2cc(Br)c(F)cc2C)cc1Br
InChIInChI=1S/C15H14Br2FNO/c1-9-5-13(18)11(16)7-14(9)19-8-10-3-4-15(20-2)12(17)6-10/h3-7,19H,8H2,1-2H3
InChIKeyBFTDKJZQCFYDCR-UHFFFAOYSA-N
MW403.09 g/mol
LogP5.28
Rot. Bonds4

About 5-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-methylaniline

5-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-methylaniline (PubChem CID 107591598) has the molecular formula C15H14Br2FNO and a molecular weight of 403.09 g/mol. Its IUPAC name is 5-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-methylaniline.

Molecular Properties

Compound Name5-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-methylaniline
PubChem CID107591598
Molecular FormulaC15H14Br2FNO
Molecular Weight403.09 g/mol
Exact Mass400.94
IUPAC Name5-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-methylaniline
SMILESCOc1ccc(CNc2cc(Br)c(F)cc2C)cc1Br
InChIInChI=1S/C15H14Br2FNO/c1-9-5-13(18)11(16)7-14(9)19-8-10-3-4-15(20-2)12(17)6-10/h3-7,19H,8H2,1-2H3
InChIKeyBFTDKJZQCFYDCR-UHFFFAOYSA-N
XLogP5.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.09
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2,4-difluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
CID 102853055
5-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-2-methylaniline
CID 107591449
5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-2,4-difluoroaniline
CID 102852974
5-bromo-4-fluoro-2-methyl-N-(naphthalen-2-ylmethyl)aniline
CID 107591565
1-N-[(3-bromo-4-methoxyphenyl)methyl]-3-fluorobenzene-1,2-diamine
CID 115127077
5-bromo-4-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylaniline
CID 107592012
N-[(3-bromo-4-methoxyphenyl)methyl]-2,6-difluoroaniline
CID 43229828
N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-iodoaniline
CID 79768476
5-bromo-4-fluoro-2-methyl-N-[(4-trimethylsilylphenyl)methyl]aniline
CID 107591833
4-[(3-bromo-4-methoxyphenyl)methylamino]-3-fluorobenzonitrile
CID 78916209
5-[(4-bromo-2,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 103843095
2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-6-fluoroaniline
CID 107598423

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-methylaniline?
The IUPAC name of 5-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-methylaniline (CID 107591598) is 5-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-methylaniline.
What is the SMILES notation for 5-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-methylaniline?
The canonical SMILES for 5-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-methylaniline is COc1ccc(CNc2cc(Br)c(F)cc2C)cc1Br.
What is the InChIKey of 5-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-methylaniline?
The InChIKey is BFTDKJZQCFYDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2FNO/c1-9-5-13(18)11(16)7-14(9)19-8-10-3-4-15(20-2)12(17)6-10/h3-7,19H,8H2,1-2H3.
What are the key properties of 5-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-methylaniline?
5-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-methylaniline has a molecular weight of 403.09 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-methylaniline is sourced from PubChem (CID 107591598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).