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

C16H16BrClFN — CID 107985356

IUPAC1-(2-bromo-3-methylphenyl)-2-(2-chloro-3-fluorophenyl)-N-methylethanamine
SMILESCNC(Cc1cccc(F)c1Cl)c1cccc(C)c1Br
InChIInChI=1S/C16H16BrClFN/c1-10-5-3-7-12(15(10)17)14(20-2)9-11-6-4-8-13(19)16(11)18/h3-8,14,20H,9H2,1-2H3
InChIKeyMXGOXUZVZOJUCP-UHFFFAOYSA-N
MW356.67 g/mol
LogP5.05
Rot. Bonds4

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

1-(2-bromo-3-methylphenyl)-2-(2-chloro-3-fluorophenyl)-N-methylethanamine (PubChem CID 107985356) has the molecular formula C16H16BrClFN and a molecular weight of 356.67 g/mol. Its IUPAC name is 1-(2-bromo-3-methylphenyl)-2-(2-chloro-3-fluorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(2-bromo-3-methylphenyl)-2-(2-chloro-3-fluorophenyl)-N-methylethanamine
PubChem CID107985356
Molecular FormulaC16H16BrClFN
Molecular Weight356.67 g/mol
Exact Mass355.01
IUPAC Name1-(2-bromo-3-methylphenyl)-2-(2-chloro-3-fluorophenyl)-N-methylethanamine
SMILESCNC(Cc1cccc(F)c1Cl)c1cccc(C)c1Br
InChIInChI=1S/C16H16BrClFN/c1-10-5-3-7-12(15(10)17)14(20-2)9-11-6-4-8-13(19)16(11)18/h3-8,14,20H,9H2,1-2H3
InChIKeyMXGOXUZVZOJUCP-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-(2-bromo-3-fluorophenyl)-2-(2-chloro-3-fluorophenyl)-N-methylethanamine
CID 105032328
2-(2-chloro-3-fluorophenyl)-1-(2-chloro-3-methylphenyl)-N-methylethanamine
CID 105032442
1,2-bis(2-chloro-3-fluorophenyl)-N-methylethanamine
CID 105032290
1-(2-bromo-3-methylphenyl)-2-(5-fluoro-2-methylphenyl)-N-methylethanamine
CID 107985511
1-(2-bromo-4-methylphenyl)-2-(2-chloro-3-fluorophenyl)-N-methylethanamine
CID 105032435
1-(2-bromo-3-methylphenyl)-2-(2,5-difluorophenyl)-N-methylethanamine
CID 107984776
1-(5-bromo-2-fluorophenyl)-2-(2-chloro-3-fluorophenyl)-N-methylethanamine
CID 114894692
1-(2-bromo-3-fluorophenyl)-2-(2-chloro-3-fluorophenyl)-N-ethylethanamine
CID 105032691
1-(2-bromo-5-fluorophenyl)-2-(2-chloro-3-fluorophenyl)-N-methylethanamine
CID 105032368
2-(2-chloro-3-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-N-methylethanamine
CID 115983761
2-(2-chloro-3-fluorophenyl)-1-(2,6-dimethyl-3-pyridinyl)-N-methylethanamine
CID 105178864
2-(2-chloro-3-fluorophenyl)-1-(2,5-difluorophenyl)-N-methylethanamine
CID 115983772

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-methylphenyl)-2-(2-chloro-3-fluorophenyl)-N-methylethanamine?
The IUPAC name of 1-(2-bromo-3-methylphenyl)-2-(2-chloro-3-fluorophenyl)-N-methylethanamine (CID 107985356) is 1-(2-bromo-3-methylphenyl)-2-(2-chloro-3-fluorophenyl)-N-methylethanamine.
What is the SMILES notation for 1-(2-bromo-3-methylphenyl)-2-(2-chloro-3-fluorophenyl)-N-methylethanamine?
The canonical SMILES for 1-(2-bromo-3-methylphenyl)-2-(2-chloro-3-fluorophenyl)-N-methylethanamine is CNC(Cc1cccc(F)c1Cl)c1cccc(C)c1Br.
What is the InChIKey of 1-(2-bromo-3-methylphenyl)-2-(2-chloro-3-fluorophenyl)-N-methylethanamine?
The InChIKey is MXGOXUZVZOJUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFN/c1-10-5-3-7-12(15(10)17)14(20-2)9-11-6-4-8-13(19)16(11)18/h3-8,14,20H,9H2,1-2H3.
What are the key properties of 1-(2-bromo-3-methylphenyl)-2-(2-chloro-3-fluorophenyl)-N-methylethanamine?
1-(2-bromo-3-methylphenyl)-2-(2-chloro-3-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-(2-bromo-3-methylphenyl)-2-(2-chloro-3-fluorophenyl)-N-methylethanamine is sourced from PubChem (CID 107985356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).