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

C16H16BrClFN — CID 115840406

IUPAC1-(3-bromo-5-methylphenyl)-2-(2-chloro-4-fluorophenyl)-N-methylethanamine
SMILESCNC(Cc1ccc(F)cc1Cl)c1cc(C)cc(Br)c1
InChIInChI=1S/C16H16BrClFN/c1-10-5-12(7-13(17)6-10)16(20-2)8-11-3-4-14(19)9-15(11)18/h3-7,9,16,20H,8H2,1-2H3
InChIKeyOFQRKPKNOMOHND-UHFFFAOYSA-N
MW356.67 g/mol
LogP5.05
Rot. Bonds4

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

1-(3-bromo-5-methylphenyl)-2-(2-chloro-4-fluorophenyl)-N-methylethanamine (PubChem CID 115840406) has the molecular formula C16H16BrClFN and a molecular weight of 356.67 g/mol. Its IUPAC name is 1-(3-bromo-5-methylphenyl)-2-(2-chloro-4-fluorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(3-bromo-5-methylphenyl)-2-(2-chloro-4-fluorophenyl)-N-methylethanamine
PubChem CID115840406
Molecular FormulaC16H16BrClFN
Molecular Weight356.67 g/mol
Exact Mass355.01
IUPAC Name1-(3-bromo-5-methylphenyl)-2-(2-chloro-4-fluorophenyl)-N-methylethanamine
SMILESCNC(Cc1ccc(F)cc1Cl)c1cc(C)cc(Br)c1
InChIInChI=1S/C16H16BrClFN/c1-10-5-12(7-13(17)6-10)16(20-2)8-11-3-4-14(19)9-15(11)18/h3-7,9,16,20H,8H2,1-2H3
InChIKeyOFQRKPKNOMOHND-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

2-(2-bromo-5-fluorophenyl)-1-(3-bromo-5-methylphenyl)-N-methylethanamine
CID 115843582
1-(3-bromo-5-chlorophenyl)-2-(4-fluoro-2-methylphenyl)-N-methylethanamine
CID 107946919
1-(3-bromo-4-methylphenyl)-2-(2-chloro-4-fluorophenyl)-N-methylethanamine
CID 115840570
2-(2-chloro-4-fluorophenyl)-1-(3,5-dibromophenyl)-N-ethylethanamine
CID 107974364
2-(2-bromo-5-fluorophenyl)-1-(3,5-dimethylphenyl)-N-methylethanamine
CID 115843550
1-(4-bromo-2-fluorophenyl)-2-(2-chloro-4-fluorophenyl)-N-methylethanamine
CID 114906319
2-(2-bromo-5-fluorophenyl)-1-(3,5-dibromophenyl)-N-methylethanamine
CID 107974495
1-(3,5-dibromophenyl)-2-(2,5-difluorophenyl)-N-methylethanamine
CID 107973909
2-(2-chloro-4-fluorophenyl)-N-methyl-1-(6-methyl-3-pyridinyl)ethanamine
CID 63155784
2-(2-chloro-4-fluorophenyl)-N-methyl-1-(4-propylphenyl)ethanamine
CID 63419902
1-(2-bromo-4-chlorophenyl)-2-(2-chloro-4-fluorophenyl)-N-methylethanamine
CID 107992572
2-(4-bromo-2-chlorophenyl)-1-(3,5-dichlorophenyl)-N-methylethanamine
CID 105037983

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methylphenyl)-2-(2-chloro-4-fluorophenyl)-N-methylethanamine?
The IUPAC name of 1-(3-bromo-5-methylphenyl)-2-(2-chloro-4-fluorophenyl)-N-methylethanamine (CID 115840406) is 1-(3-bromo-5-methylphenyl)-2-(2-chloro-4-fluorophenyl)-N-methylethanamine.
What is the SMILES notation for 1-(3-bromo-5-methylphenyl)-2-(2-chloro-4-fluorophenyl)-N-methylethanamine?
The canonical SMILES for 1-(3-bromo-5-methylphenyl)-2-(2-chloro-4-fluorophenyl)-N-methylethanamine is CNC(Cc1ccc(F)cc1Cl)c1cc(C)cc(Br)c1.
What is the InChIKey of 1-(3-bromo-5-methylphenyl)-2-(2-chloro-4-fluorophenyl)-N-methylethanamine?
The InChIKey is OFQRKPKNOMOHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFN/c1-10-5-12(7-13(17)6-10)16(20-2)8-11-3-4-14(19)9-15(11)18/h3-7,9,16,20H,8H2,1-2H3.
What are the key properties of 1-(3-bromo-5-methylphenyl)-2-(2-chloro-4-fluorophenyl)-N-methylethanamine?
1-(3-bromo-5-methylphenyl)-2-(2-chloro-4-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-5-methylphenyl)-2-(2-chloro-4-fluorophenyl)-N-methylethanamine is sourced from PubChem (CID 115840406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).