2-(3-bromophenyl)-1-(2-chloro-4-fluoro-5-methylphenyl)-N-methylethanamine

C16H16BrClFN — CID 81045128

IUPAC2-(3-bromophenyl)-1-(2-chloro-4-fluoro-5-methylphenyl)-N-methylethanamine
SMILESCNC(Cc1cccc(Br)c1)c1cc(C)c(F)cc1Cl
InChIInChI=1S/C16H16BrClFN/c1-10-6-13(14(18)9-15(10)19)16(20-2)8-11-4-3-5-12(17)7-11/h3-7,9,16,20H,8H2,1-2H3
InChIKeyGDXWKKKXVMLYJM-UHFFFAOYSA-N
MW356.67 g/mol
LogP5.05
Rot. Bonds4

About 2-(3-bromophenyl)-1-(2-chloro-4-fluoro-5-methylphenyl)-N-methylethanamine

2-(3-bromophenyl)-1-(2-chloro-4-fluoro-5-methylphenyl)-N-methylethanamine (PubChem CID 81045128) has the molecular formula C16H16BrClFN and a molecular weight of 356.67 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-(2-chloro-4-fluoro-5-methylphenyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(3-bromophenyl)-1-(2-chloro-4-fluoro-5-methylphenyl)-N-methylethanamine
PubChem CID81045128
Molecular FormulaC16H16BrClFN
Molecular Weight356.67 g/mol
Exact Mass355.01
IUPAC Name2-(3-bromophenyl)-1-(2-chloro-4-fluoro-5-methylphenyl)-N-methylethanamine
SMILESCNC(Cc1cccc(Br)c1)c1cc(C)c(F)cc1Cl
InChIInChI=1S/C16H16BrClFN/c1-10-6-13(14(18)9-15(10)19)16(20-2)8-11-4-3-5-12(17)7-11/h3-7,9,16,20H,8H2,1-2H3
InChIKeyGDXWKKKXVMLYJM-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-(5-bromo-2-fluorophenyl)-2-(3-bromophenyl)-N-methylethanamine
CID 63527945
2-(3-bromophenyl)-1-(4-chloro-2-fluorophenyl)-N-methylethanamine
CID 55188147
2-(3-bromophenyl)-1-(2-fluoro-5-methylphenyl)-N-methylethanamine
CID 62516727
1-(2-bromo-3,4-difluorophenyl)-2-(3-bromophenyl)-N-methylethanamine
CID 107539107
2-(3-bromophenyl)-1-(2-chloro-4-methoxyphenyl)-N-methylethanamine
CID 63504239
2-(4-bromo-2-chlorophenyl)-1-(2,4-difluoro-5-methylphenyl)-N-methylethanamine
CID 105037680
1-(5-bromo-2-methylphenyl)-2-(4-chloro-3-fluorophenyl)-N-methylethanamine
CID 107892554
1-(4-bromo-2-chlorophenyl)-2-(4-chloro-3-fluorophenyl)-N-methylethanamine
CID 107892172
1-(2-chloro-4,5-difluorophenyl)-2-(3,4-difluorophenyl)-N-methylethanamine
CID 107476269
1-(2-bromophenyl)-2-(3-bromophenyl)-N-methylethanamine
CID 55185666
1-[1-bromo-2-(3-bromophenyl)ethyl]-2-chloro-4,5-difluorobenzene
CID 107477529
1-(3-bromophenyl)-3-(3-chloro-4-fluorophenyl)-N-methylpropan-2-amine
CID 103039859

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1-(2-chloro-4-fluoro-5-methylphenyl)-N-methylethanamine?
The IUPAC name of 2-(3-bromophenyl)-1-(2-chloro-4-fluoro-5-methylphenyl)-N-methylethanamine (CID 81045128) is 2-(3-bromophenyl)-1-(2-chloro-4-fluoro-5-methylphenyl)-N-methylethanamine.
What is the SMILES notation for 2-(3-bromophenyl)-1-(2-chloro-4-fluoro-5-methylphenyl)-N-methylethanamine?
The canonical SMILES for 2-(3-bromophenyl)-1-(2-chloro-4-fluoro-5-methylphenyl)-N-methylethanamine is CNC(Cc1cccc(Br)c1)c1cc(C)c(F)cc1Cl.
What is the InChIKey of 2-(3-bromophenyl)-1-(2-chloro-4-fluoro-5-methylphenyl)-N-methylethanamine?
The InChIKey is GDXWKKKXVMLYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFN/c1-10-6-13(14(18)9-15(10)19)16(20-2)8-11-4-3-5-12(17)7-11/h3-7,9,16,20H,8H2,1-2H3.
What are the key properties of 2-(3-bromophenyl)-1-(2-chloro-4-fluoro-5-methylphenyl)-N-methylethanamine?
2-(3-bromophenyl)-1-(2-chloro-4-fluoro-5-methylphenyl)-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 2-(3-bromophenyl)-1-(2-chloro-4-fluoro-5-methylphenyl)-N-methylethanamine is sourced from PubChem (CID 81045128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).