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

C16H16BrClFNO — CID 105032572

IUPAC1-(3-bromo-4-methoxyphenyl)-2-(2-chloro-3-fluorophenyl)-N-methylethanamine
SMILESCNC(Cc1cccc(F)c1Cl)c1ccc(OC)c(Br)c1
InChIInChI=1S/C16H16BrClFNO/c1-20-14(9-11-4-3-5-13(19)16(11)18)10-6-7-15(21-2)12(17)8-10/h3-8,14,20H,9H2,1-2H3
InChIKeyJJSQLAXFYQSCSW-UHFFFAOYSA-N
MW372.67 g/mol
LogP4.75
Rot. Bonds5

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

1-(3-bromo-4-methoxyphenyl)-2-(2-chloro-3-fluorophenyl)-N-methylethanamine (PubChem CID 105032572) has the molecular formula C16H16BrClFNO and a molecular weight of 372.67 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2-(2-chloro-3-fluorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-2-(2-chloro-3-fluorophenyl)-N-methylethanamine
PubChem CID105032572
Molecular FormulaC16H16BrClFNO
Molecular Weight372.67 g/mol
Exact Mass371.01
IUPAC Name1-(3-bromo-4-methoxyphenyl)-2-(2-chloro-3-fluorophenyl)-N-methylethanamine
SMILESCNC(Cc1cccc(F)c1Cl)c1ccc(OC)c(Br)c1
InChIInChI=1S/C16H16BrClFNO/c1-20-14(9-11-4-3-5-13(19)16(11)18)10-6-7-15(21-2)12(17)8-10/h3-8,14,20H,9H2,1-2H3
InChIKeyJJSQLAXFYQSCSW-UHFFFAOYSA-N
XLogP4.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.67
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-2-(2-chloro-3-fluorophenyl)ethanol
CID 115983371
1-(3-bromo-4-methoxyphenyl)-2-(2-methoxyphenyl)-N-methylethanamine
CID 43479915
2-(2-chloro-3-fluorophenyl)-1-(4-chloro-3-fluorophenyl)-N-methylethanamine
CID 107995020
1-(3-bromo-4-methoxyphenyl)-2-(4-chlorophenyl)-N-methylethanamine
CID 43479903
2-(2-bromophenyl)-1-(4-fluoro-3-methoxyphenyl)-N-methylethanamine
CID 115787208
1-(3-bromo-4-fluorophenyl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine
CID 102857903
2-(3-bromo-4-fluorophenyl)-1-(3-bromo-4-methoxyphenyl)-N-methylethanamine
CID 115818823
2-(2-chloro-3-fluorophenyl)-N-methyl-1-phenylethanamine
CID 112653601
2-(3-chloro-2-fluorophenyl)-1-(4-methoxy-3-methylphenyl)-N-methylethanamine
CID 102857856
1,2-bis(2-chloro-3-fluorophenyl)-N-methylethanamine
CID 105032290
1-(2-bromo-5-fluorophenyl)-2-(2-chloro-3-fluorophenyl)-N-methylethanamine
CID 105032368
1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(3-methylphenyl)ethanamine
CID 62389754

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-(2-chloro-3-fluorophenyl)-N-methylethanamine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-(2-chloro-3-fluorophenyl)-N-methylethanamine (CID 105032572) is 1-(3-bromo-4-methoxyphenyl)-2-(2-chloro-3-fluorophenyl)-N-methylethanamine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2-(2-chloro-3-fluorophenyl)-N-methylethanamine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2-(2-chloro-3-fluorophenyl)-N-methylethanamine is CNC(Cc1cccc(F)c1Cl)c1ccc(OC)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2-(2-chloro-3-fluorophenyl)-N-methylethanamine?
The InChIKey is JJSQLAXFYQSCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFNO/c1-20-14(9-11-4-3-5-13(19)16(11)18)10-6-7-15(21-2)12(17)8-10/h3-8,14,20H,9H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2-(2-chloro-3-fluorophenyl)-N-methylethanamine?
1-(3-bromo-4-methoxyphenyl)-2-(2-chloro-3-fluorophenyl)-N-methylethanamine has a molecular weight of 372.67 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-2-(2-chloro-3-fluorophenyl)-N-methylethanamine is sourced from PubChem (CID 105032572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).