1-(3-bromo-2-methylphenyl)-2-(4-chloro-2-fluorophenyl)-N-methylethanamine

C16H16BrClFN — CID 105055263

IUPAC1-(3-bromo-2-methylphenyl)-2-(4-chloro-2-fluorophenyl)-N-methylethanamine
SMILESCNC(Cc1ccc(Cl)cc1F)c1cccc(Br)c1C
InChIInChI=1S/C16H16BrClFN/c1-10-13(4-3-5-14(10)17)16(20-2)8-11-6-7-12(18)9-15(11)19/h3-7,9,16,20H,8H2,1-2H3
InChIKeyDBYVSYPLGYKTSM-UHFFFAOYSA-N
MW356.67 g/mol
LogP5.05
Rot. Bonds4

About 1-(3-bromo-2-methylphenyl)-2-(4-chloro-2-fluorophenyl)-N-methylethanamine

1-(3-bromo-2-methylphenyl)-2-(4-chloro-2-fluorophenyl)-N-methylethanamine (PubChem CID 105055263) has the molecular formula C16H16BrClFN and a molecular weight of 356.67 g/mol. Its IUPAC name is 1-(3-bromo-2-methylphenyl)-2-(4-chloro-2-fluorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(3-bromo-2-methylphenyl)-2-(4-chloro-2-fluorophenyl)-N-methylethanamine
PubChem CID105055263
Molecular FormulaC16H16BrClFN
Molecular Weight356.67 g/mol
Exact Mass355.01
IUPAC Name1-(3-bromo-2-methylphenyl)-2-(4-chloro-2-fluorophenyl)-N-methylethanamine
SMILESCNC(Cc1ccc(Cl)cc1F)c1cccc(Br)c1C
InChIInChI=1S/C16H16BrClFN/c1-10-13(4-3-5-14(10)17)16(20-2)8-11-6-7-12(18)9-15(11)19/h3-7,9,16,20H,8H2,1-2H3
InChIKeyDBYVSYPLGYKTSM-UHFFFAOYSA-N
XLogP5.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.67
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[1-(3-bromo-2-methylphenyl)-2-(4-chloro-2-fluorophenyl)ethyl]hydrazine
CID 105342764
1-(3-bromo-2-methylphenyl)-2-(4-fluoro-2-methylphenyl)-N-methylethanamine
CID 105050985
1-(3-bromo-2-methylphenyl)-2-(4-chloro-2-fluorophenyl)ethanol
CID 115839758
1-(3-bromo-2-methylphenyl)-2-(3-chloro-4-fluorophenyl)-N-methylethanamine
CID 103043118
2-(4-chloro-2-fluorophenyl)-N-methyl-1-(2-methyl-3-pyridinyl)ethanamine
CID 105190365
1-(2-bromo-4-chlorophenyl)-2-(2-fluorophenyl)-N-methylethanamine
CID 107988832
1-(3-bromo-2-chlorophenyl)-2-(4-fluoro-2-methylphenyl)-N-methylethanamine
CID 105051201
1-(4-chloro-2-fluorophenyl)-2-(2,4-difluorophenyl)-N-methylethanamine
CID 63081771
2-(4-chloro-2-fluorophenyl)-1-(2,5-dimethylfuran-3-yl)-N-methylethanamine
CID 105055308
2-(2-bromophenyl)-3-(4-chloro-2-fluorophenyl)-N-methylpropan-1-amine
CID 114858886
1-(2-bromo-4-chlorophenyl)-2-(4-fluoro-2-methylphenyl)-N-methylethanamine
CID 107995550
2-(4-chloro-2-fluorophenyl)-N-methyl-1-(4-methyl-3-pyridinyl)ethanamine
CID 114878077

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylphenyl)-2-(4-chloro-2-fluorophenyl)-N-methylethanamine?
The IUPAC name of 1-(3-bromo-2-methylphenyl)-2-(4-chloro-2-fluorophenyl)-N-methylethanamine (CID 105055263) is 1-(3-bromo-2-methylphenyl)-2-(4-chloro-2-fluorophenyl)-N-methylethanamine.
What is the SMILES notation for 1-(3-bromo-2-methylphenyl)-2-(4-chloro-2-fluorophenyl)-N-methylethanamine?
The canonical SMILES for 1-(3-bromo-2-methylphenyl)-2-(4-chloro-2-fluorophenyl)-N-methylethanamine is CNC(Cc1ccc(Cl)cc1F)c1cccc(Br)c1C.
What is the InChIKey of 1-(3-bromo-2-methylphenyl)-2-(4-chloro-2-fluorophenyl)-N-methylethanamine?
The InChIKey is DBYVSYPLGYKTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFN/c1-10-13(4-3-5-14(10)17)16(20-2)8-11-6-7-12(18)9-15(11)19/h3-7,9,16,20H,8H2,1-2H3.
What are the key properties of 1-(3-bromo-2-methylphenyl)-2-(4-chloro-2-fluorophenyl)-N-methylethanamine?
1-(3-bromo-2-methylphenyl)-2-(4-chloro-2-fluorophenyl)-N-methylethanamine has a molecular weight of 356.67 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylphenyl)-2-(4-chloro-2-fluorophenyl)-N-methylethanamine is sourced from PubChem (CID 105055263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).