1-(5-bromo-2-methylphenyl)-2-(4-chloro-3-fluorophenyl)-N-methylethanamine

C16H16BrClFN — CID 107892554

IUPAC1-(5-bromo-2-methylphenyl)-2-(4-chloro-3-fluorophenyl)-N-methylethanamine
SMILESCNC(Cc1ccc(Cl)c(F)c1)c1cc(Br)ccc1C
InChIInChI=1S/C16H16BrClFN/c1-10-3-5-12(17)9-13(10)16(20-2)8-11-4-6-14(18)15(19)7-11/h3-7,9,16,20H,8H2,1-2H3
InChIKeyJNENDQFPCMHXOY-UHFFFAOYSA-N
MW356.67 g/mol
LogP5.05
Rot. Bonds4

About 1-(5-bromo-2-methylphenyl)-2-(4-chloro-3-fluorophenyl)-N-methylethanamine

1-(5-bromo-2-methylphenyl)-2-(4-chloro-3-fluorophenyl)-N-methylethanamine (PubChem CID 107892554) has the molecular formula C16H16BrClFN and a molecular weight of 356.67 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)-2-(4-chloro-3-fluorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)-2-(4-chloro-3-fluorophenyl)-N-methylethanamine
PubChem CID107892554
Molecular FormulaC16H16BrClFN
Molecular Weight356.67 g/mol
Exact Mass355.01
IUPAC Name1-(5-bromo-2-methylphenyl)-2-(4-chloro-3-fluorophenyl)-N-methylethanamine
SMILESCNC(Cc1ccc(Cl)c(F)c1)c1cc(Br)ccc1C
InChIInChI=1S/C16H16BrClFN/c1-10-3-5-12(17)9-13(10)16(20-2)8-11-4-6-14(18)15(19)7-11/h3-7,9,16,20H,8H2,1-2H3
InChIKeyJNENDQFPCMHXOY-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-(4-bromo-2-chlorophenyl)-2-(4-chloro-3-fluorophenyl)-N-methylethanamine
CID 107892172
1-(5-bromo-2-methylphenyl)-2-(4-chloro-3-fluorophenyl)ethanamine
CID 107891666
1-(5-bromo-2-methylphenyl)-2-(3,5-difluorophenyl)-N-methylethanamine
CID 105412712
1-(4-bromo-2-fluorophenyl)-2-(3,4-dichlorophenyl)-N-methylethanamine
CID 63527821
2-(4-chloro-3-fluorophenyl)-1-(4-chloro-3-methylphenyl)-N-methylethanamine
CID 107892575
1-(5-bromo-2-chlorophenyl)-2-(4-fluorophenyl)-N-methylethanamine
CID 63527047
2-(4-chloro-3-fluorophenyl)-1-(4-fluoro-3-methylphenyl)-N-methylethanamine
CID 107884560
1-(5-bromo-2-chlorophenyl)-2-(3,5-difluorophenyl)-N-methylethanamine
CID 105412254
1-(5-bromo-2-methylphenyl)-2-(3,4-dichlorophenyl)-N-ethylethanamine
CID 65306974
2-(4-chloro-3-fluorophenyl)-1-(5-chloro-2-methylphenyl)-N-ethylethanamine
CID 107891773
1-(5-bromo-2-fluorophenyl)-2-(4-bromophenyl)-N-methylethanamine
CID 63529120
1-(5-bromo-2-chlorophenyl)-2-(4-chloro-3-fluorophenyl)ethanol
CID 107894369

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)-2-(4-chloro-3-fluorophenyl)-N-methylethanamine?
The IUPAC name of 1-(5-bromo-2-methylphenyl)-2-(4-chloro-3-fluorophenyl)-N-methylethanamine (CID 107892554) is 1-(5-bromo-2-methylphenyl)-2-(4-chloro-3-fluorophenyl)-N-methylethanamine.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)-2-(4-chloro-3-fluorophenyl)-N-methylethanamine?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)-2-(4-chloro-3-fluorophenyl)-N-methylethanamine is CNC(Cc1ccc(Cl)c(F)c1)c1cc(Br)ccc1C.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)-2-(4-chloro-3-fluorophenyl)-N-methylethanamine?
The InChIKey is JNENDQFPCMHXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFN/c1-10-3-5-12(17)9-13(10)16(20-2)8-11-4-6-14(18)15(19)7-11/h3-7,9,16,20H,8H2,1-2H3.
What are the key properties of 1-(5-bromo-2-methylphenyl)-2-(4-chloro-3-fluorophenyl)-N-methylethanamine?
1-(5-bromo-2-methylphenyl)-2-(4-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-(5-bromo-2-methylphenyl)-2-(4-chloro-3-fluorophenyl)-N-methylethanamine is sourced from PubChem (CID 107892554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).