1-(2-bromo-5-fluorophenyl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine

C15H13Br3FNO — CID 63452417

IUPAC1-(2-bromo-5-fluorophenyl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine
SMILESCOc1c(Br)cc(Br)cc1CNCc1cc(F)ccc1Br
InChIInChI=1S/C15H13Br3FNO/c1-21-15-10(4-11(16)6-14(15)18)8-20-7-9-5-12(19)2-3-13(9)17/h2-6,20H,7-8H2,1H3
InChIKeyJJXLCKVZEJGLQO-UHFFFAOYSA-N
MW481.99 g/mol
LogP5.41
Rot. Bonds5

About 1-(2-bromo-5-fluorophenyl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine

1-(2-bromo-5-fluorophenyl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine (PubChem CID 63452417) has the molecular formula C15H13Br3FNO and a molecular weight of 481.99 g/mol. Its IUPAC name is 1-(2-bromo-5-fluorophenyl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-bromo-5-fluorophenyl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine
PubChem CID63452417
Molecular FormulaC15H13Br3FNO
Molecular Weight481.99 g/mol
Exact Mass478.85
IUPAC Name1-(2-bromo-5-fluorophenyl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine
SMILESCOc1c(Br)cc(Br)cc1CNCc1cc(F)ccc1Br
InChIInChI=1S/C15H13Br3FNO/c1-21-15-10(4-11(16)6-14(15)18)8-20-7-9-5-12(19)2-3-13(9)17/h2-6,20H,7-8H2,1H3
InChIKeyJJXLCKVZEJGLQO-UHFFFAOYSA-N
XLogP5.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.99
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2-fluorophenyl)methanamine
CID 43221034
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2,2-difluoroethanamine
CID 115405637
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-5-fluoro-2-methylaniline
CID 43764075
N-[(5-bromo-2,3-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 29227843
[4-[[(3,5-dibromo-2-methoxyphenyl)methylamino]methyl]phenyl]methanol
CID 107230240
(1S)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81352021
N-[(2-bromo-5-fluorophenyl)methyl]-1-(5-fluoro-2-methylphenyl)methanamine
CID 115967971
1-(3-bromo-5-fluorophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]methanamine
CID 79710689
2-[(3,5-dibromo-2-methoxyphenyl)methylamino]ethanol;hydrochloride
CID 17290053
1-(4-bromothiophen-2-yl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine
CID 47271899
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]propane-1,2-diol
CID 66176532
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-[3-(methoxymethyl)phenyl]methanamine
CID 78902255

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluorophenyl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine?
The IUPAC name of 1-(2-bromo-5-fluorophenyl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine (CID 63452417) is 1-(2-bromo-5-fluorophenyl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine.
What is the SMILES notation for 1-(2-bromo-5-fluorophenyl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine?
The canonical SMILES for 1-(2-bromo-5-fluorophenyl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine is COc1c(Br)cc(Br)cc1CNCc1cc(F)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-fluorophenyl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine?
The InChIKey is JJXLCKVZEJGLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br3FNO/c1-21-15-10(4-11(16)6-14(15)18)8-20-7-9-5-12(19)2-3-13(9)17/h2-6,20H,7-8H2,1H3.
What are the key properties of 1-(2-bromo-5-fluorophenyl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine?
1-(2-bromo-5-fluorophenyl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine has a molecular weight of 481.99 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-fluorophenyl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine is sourced from PubChem (CID 63452417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).