1-(4-bromo-3,5-dimethylphenyl)-2-(2-bromo-5-fluorophenyl)-N-methylethanamine

C17H18Br2FN — CID 114330377

IUPAC1-(4-bromo-3,5-dimethylphenyl)-2-(2-bromo-5-fluorophenyl)-N-methylethanamine
SMILESCNC(Cc1cc(F)ccc1Br)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C17H18Br2FN/c1-10-6-13(7-11(2)17(10)19)16(21-3)9-12-8-14(20)4-5-15(12)18/h4-8,16,21H,9H2,1-3H3
InChIKeyBJYBIHCVSBGWOE-UHFFFAOYSA-N
MW415.14 g/mol
LogP5.47
Rot. Bonds4

About 1-(4-bromo-3,5-dimethylphenyl)-2-(2-bromo-5-fluorophenyl)-N-methylethanamine

1-(4-bromo-3,5-dimethylphenyl)-2-(2-bromo-5-fluorophenyl)-N-methylethanamine (PubChem CID 114330377) has the molecular formula C17H18Br2FN and a molecular weight of 415.14 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylphenyl)-2-(2-bromo-5-fluorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylphenyl)-2-(2-bromo-5-fluorophenyl)-N-methylethanamine
PubChem CID114330377
Molecular FormulaC17H18Br2FN
Molecular Weight415.14 g/mol
Exact Mass412.98
IUPAC Name1-(4-bromo-3,5-dimethylphenyl)-2-(2-bromo-5-fluorophenyl)-N-methylethanamine
SMILESCNC(Cc1cc(F)ccc1Br)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C17H18Br2FN/c1-10-6-13(7-11(2)17(10)19)16(21-3)9-12-8-14(20)4-5-15(12)18/h4-8,16,21H,9H2,1-3H3
InChIKeyBJYBIHCVSBGWOE-UHFFFAOYSA-N
XLogP5.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.14
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2-bromo-5-fluorophenyl)-1-(3,5-dimethylphenyl)-N-methylethanamine
CID 115843550
2-(2-bromo-5-fluorophenyl)-1-(3,5-dibromophenyl)-N-methylethanamine
CID 107974495
2-(2-bromo-5-fluorophenyl)-1-(3-bromo-4-methylphenyl)-N-methylethanamine
CID 115843772
2-(2-bromo-5-fluorophenyl)-1-(3-bromo-5-methylphenyl)-N-methylethanamine
CID 115843582
1-(4-bromo-3-methylphenyl)-2-(2,5-difluorophenyl)-N-methylethanamine
CID 115810141
2-(2-bromo-4-fluorophenyl)-1-(4-bromo-3-methylphenyl)-N-methylethanamine
CID 115843230
1-(3-bromo-4-methylphenyl)-2-(2,5-difluorophenyl)-N-methylethanamine
CID 115810219
2-(2-bromo-5-fluorophenyl)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-methylethanamine
CID 115843631
1-(4-bromo-3-fluorophenyl)-2-(2,5-difluorophenyl)-N-methylethanamine
CID 115809591
1-(4-bromo-3,5-dimethylphenyl)-2-(2,6-difluorophenyl)-N-methylethanamine
CID 114932751
1-(3,5-dibromophenyl)-2-(2,5-difluorophenyl)-N-methylethanamine
CID 107973909
2-(2,5-difluorophenyl)-1-(3,4-dimethylphenyl)-N-methylethanamine
CID 115809738

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-2-(2-bromo-5-fluorophenyl)-N-methylethanamine?
The IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-2-(2-bromo-5-fluorophenyl)-N-methylethanamine (CID 114330377) is 1-(4-bromo-3,5-dimethylphenyl)-2-(2-bromo-5-fluorophenyl)-N-methylethanamine.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylphenyl)-2-(2-bromo-5-fluorophenyl)-N-methylethanamine?
The canonical SMILES for 1-(4-bromo-3,5-dimethylphenyl)-2-(2-bromo-5-fluorophenyl)-N-methylethanamine is CNC(Cc1cc(F)ccc1Br)c1cc(C)c(Br)c(C)c1.
What is the InChIKey of 1-(4-bromo-3,5-dimethylphenyl)-2-(2-bromo-5-fluorophenyl)-N-methylethanamine?
The InChIKey is BJYBIHCVSBGWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2FN/c1-10-6-13(7-11(2)17(10)19)16(21-3)9-12-8-14(20)4-5-15(12)18/h4-8,16,21H,9H2,1-3H3.
What are the key properties of 1-(4-bromo-3,5-dimethylphenyl)-2-(2-bromo-5-fluorophenyl)-N-methylethanamine?
1-(4-bromo-3,5-dimethylphenyl)-2-(2-bromo-5-fluorophenyl)-N-methylethanamine has a molecular weight of 415.14 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylphenyl)-2-(2-bromo-5-fluorophenyl)-N-methylethanamine is sourced from PubChem (CID 114330377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).