2-(3-bromo-4-methoxyphenyl)-1-(2,5-difluorophenyl)-N-methylethanamine

C16H16BrF2NO — CID 63673603

IUPAC2-(3-bromo-4-methoxyphenyl)-1-(2,5-difluorophenyl)-N-methylethanamine
SMILESCNC(Cc1ccc(OC)c(Br)c1)c1cc(F)ccc1F
InChIInChI=1S/C16H16BrF2NO/c1-20-15(12-9-11(18)4-5-14(12)19)8-10-3-6-16(21-2)13(17)7-10/h3-7,9,15,20H,8H2,1-2H3
InChIKeyWPYRVEYSPQOIEU-UHFFFAOYSA-N
MW356.21 g/mol
LogP4.24
Rot. Bonds5

About 2-(3-bromo-4-methoxyphenyl)-1-(2,5-difluorophenyl)-N-methylethanamine

2-(3-bromo-4-methoxyphenyl)-1-(2,5-difluorophenyl)-N-methylethanamine (PubChem CID 63673603) has the molecular formula C16H16BrF2NO and a molecular weight of 356.21 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-1-(2,5-difluorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-1-(2,5-difluorophenyl)-N-methylethanamine
PubChem CID63673603
Molecular FormulaC16H16BrF2NO
Molecular Weight356.21 g/mol
Exact Mass355.04
IUPAC Name2-(3-bromo-4-methoxyphenyl)-1-(2,5-difluorophenyl)-N-methylethanamine
SMILESCNC(Cc1ccc(OC)c(Br)c1)c1cc(F)ccc1F
InChIInChI=1S/C16H16BrF2NO/c1-20-15(12-9-11(18)4-5-14(12)19)8-10-3-6-16(21-2)13(17)7-10/h3-7,9,15,20H,8H2,1-2H3
InChIKeyWPYRVEYSPQOIEU-UHFFFAOYSA-N
XLogP4.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromo-4-fluorophenyl)-1-(3-bromo-4-methoxyphenyl)-N-methylethanamine
CID 115818823
2-(4-bromophenyl)-1-(5-fluoro-2-methoxyphenyl)-N-methylethanamine
CID 43485689
1-(3-bromo-2-fluorophenyl)-2-(3-bromo-4-methoxyphenyl)-N-methylethanamine
CID 107952546
2-(3-fluoro-4-methoxyphenyl)-1-(5-fluoro-2-methylphenyl)-N-methylethanamine
CID 62605096
2-(3-bromo-4-methoxyphenyl)-1-(2,5-dibromophenyl)-N-methylethanamine
CID 115818264
2-(3,4-dimethylphenyl)-1-(5-fluoro-2-methoxyphenyl)-N-methylethanamine
CID 62551268
2-(3-bromo-4-fluorophenyl)-1-(2,4-difluorophenyl)-N-methylethanamine
CID 63084053
2-(3-bromo-4-methoxyphenyl)-N-methyl-1-(2-methylsulfanylphenyl)ethanamine
CID 115818212
2-(4-chlorophenyl)-1-(2,5-difluorophenyl)-N-methylethanamine
CID 43482863
1-(2,5-difluorophenyl)-2-(4-ethylphenyl)-N-methylethanamine
CID 63673272
1-(5-fluoro-2-methoxyphenyl)-N-methyl-2-(4-methylphenyl)ethanamine
CID 43485624
2-(3-bromo-4-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)-N-methylethanamine
CID 115818343

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-(2,5-difluorophenyl)-N-methylethanamine?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-(2,5-difluorophenyl)-N-methylethanamine (CID 63673603) is 2-(3-bromo-4-methoxyphenyl)-1-(2,5-difluorophenyl)-N-methylethanamine.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-1-(2,5-difluorophenyl)-N-methylethanamine?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-1-(2,5-difluorophenyl)-N-methylethanamine is CNC(Cc1ccc(OC)c(Br)c1)c1cc(F)ccc1F.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-1-(2,5-difluorophenyl)-N-methylethanamine?
The InChIKey is WPYRVEYSPQOIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2NO/c1-20-15(12-9-11(18)4-5-14(12)19)8-10-3-6-16(21-2)13(17)7-10/h3-7,9,15,20H,8H2,1-2H3.
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-1-(2,5-difluorophenyl)-N-methylethanamine?
2-(3-bromo-4-methoxyphenyl)-1-(2,5-difluorophenyl)-N-methylethanamine has a molecular weight of 356.21 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxyphenyl)-1-(2,5-difluorophenyl)-N-methylethanamine is sourced from PubChem (CID 63673603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).