2-bromo-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,6-difluoroaniline

C14H10Br3F2NO — CID 43775017

IUPAC2-bromo-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,6-difluoroaniline
SMILESCOc1c(Br)cc(CNc2c(F)cc(F)cc2Br)cc1Br
InChIInChI=1S/C14H10Br3F2NO/c1-21-14-10(16)2-7(3-11(14)17)6-20-13-9(15)4-8(18)5-12(13)19/h2-5,20H,6H2,1H3
InChIKeyVFKHWKBXJOSYPA-UHFFFAOYSA-N
MW485.95 g/mol
LogP5.87
Rot. Bonds4

About 2-bromo-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,6-difluoroaniline

2-bromo-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,6-difluoroaniline (PubChem CID 43775017) has the molecular formula C14H10Br3F2NO and a molecular weight of 485.95 g/mol. Its IUPAC name is 2-bromo-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,6-difluoroaniline.

Molecular Properties

Compound Name2-bromo-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,6-difluoroaniline
PubChem CID43775017
Molecular FormulaC14H10Br3F2NO
Molecular Weight485.95 g/mol
Exact Mass482.83
IUPAC Name2-bromo-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,6-difluoroaniline
SMILESCOc1c(Br)cc(CNc2c(F)cc(F)cc2Br)cc1Br
InChIInChI=1S/C14H10Br3F2NO/c1-21-14-10(16)2-7(3-11(14)17)6-20-13-9(15)4-8(18)5-12(13)19/h2-5,20H,6H2,1H3
InChIKeyVFKHWKBXJOSYPA-UHFFFAOYSA-N
XLogP5.87
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.95
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2-bromo-4,6-difluoroanilino)methyl]-2,6-difluorophenol
CID 79891767
2-bromo-4,6-difluoro-N-[(4-methylphenyl)methyl]aniline
CID 43168289
5-bromo-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-fluoroaniline
CID 43777556
2-bromo-4,6-difluoro-N-[(2-fluoro-4-methoxyphenyl)methyl]aniline
CID 102876260
5-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-fluoroaniline
CID 43775987
2-bromo-N-ethyl-4,6-difluoroaniline
CID 43347584
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-fluoro-5-methylaniline
CID 43772765
2-bromo-4,6-difluoro-N-[(5-methyl-3-pyridinyl)methyl]aniline
CID 102880726
2-bromo-N-[(5-chloro-2-methoxyphenyl)methyl]-4,6-difluoroaniline
CID 43646669
2-(2-bromo-4,6-difluoroanilino)acetonitrile
CID 43168321
3,5-dichloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-fluoroaniline
CID 107572617
2-bromo-4,6-difluoro-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43775035

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,6-difluoroaniline?
The IUPAC name of 2-bromo-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,6-difluoroaniline (CID 43775017) is 2-bromo-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,6-difluoroaniline.
What is the SMILES notation for 2-bromo-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,6-difluoroaniline?
The canonical SMILES for 2-bromo-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,6-difluoroaniline is COc1c(Br)cc(CNc2c(F)cc(F)cc2Br)cc1Br.
What is the InChIKey of 2-bromo-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,6-difluoroaniline?
The InChIKey is VFKHWKBXJOSYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br3F2NO/c1-21-14-10(16)2-7(3-11(14)17)6-20-13-9(15)4-8(18)5-12(13)19/h2-5,20H,6H2,1H3.
What are the key properties of 2-bromo-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,6-difluoroaniline?
2-bromo-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,6-difluoroaniline has a molecular weight of 485.95 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,6-difluoroaniline is sourced from PubChem (CID 43775017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).