1-(2-bromo-3,4-difluorophenyl)-2-(2,5-dichlorophenyl)-N-methylethanamine

C15H12BrCl2F2N — CID 107539162

IUPAC1-(2-bromo-3,4-difluorophenyl)-2-(2,5-dichlorophenyl)-N-methylethanamine
SMILESCNC(Cc1cc(Cl)ccc1Cl)c1ccc(F)c(F)c1Br
InChIInChI=1S/C15H12BrCl2F2N/c1-21-13(7-8-6-9(17)2-4-11(8)18)10-3-5-12(19)15(20)14(10)16/h2-6,13,21H,7H2,1H3
InChIKeyHATWPJWIYKQPSY-UHFFFAOYSA-N
MW395.07 g/mol
LogP5.54
Rot. Bonds4

About 1-(2-bromo-3,4-difluorophenyl)-2-(2,5-dichlorophenyl)-N-methylethanamine

1-(2-bromo-3,4-difluorophenyl)-2-(2,5-dichlorophenyl)-N-methylethanamine (PubChem CID 107539162) has the molecular formula C15H12BrCl2F2N and a molecular weight of 395.07 g/mol. Its IUPAC name is 1-(2-bromo-3,4-difluorophenyl)-2-(2,5-dichlorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(2-bromo-3,4-difluorophenyl)-2-(2,5-dichlorophenyl)-N-methylethanamine
PubChem CID107539162
Molecular FormulaC15H12BrCl2F2N
Molecular Weight395.07 g/mol
Exact Mass392.95
IUPAC Name1-(2-bromo-3,4-difluorophenyl)-2-(2,5-dichlorophenyl)-N-methylethanamine
SMILESCNC(Cc1cc(Cl)ccc1Cl)c1ccc(F)c(F)c1Br
InChIInChI=1S/C15H12BrCl2F2N/c1-21-13(7-8-6-9(17)2-4-11(8)18)10-3-5-12(19)15(20)14(10)16/h2-6,13,21H,7H2,1H3
InChIKeyHATWPJWIYKQPSY-UHFFFAOYSA-N
XLogP5.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.07
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-3,4-difluorophenyl)-2-(5-chloro-2-fluorophenyl)-N-methylethanamine
CID 107539105
2-(4-bromo-2-chlorophenyl)-1-(2-bromo-3,4-difluorophenyl)-N-methylethanamine
CID 107538920
1-(2-bromo-3,4-difluorophenyl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine
CID 107538975
1-(4-bromo-2-methylphenyl)-2-(2,5-dichlorophenyl)-N-methylethanamine
CID 115863002
2-(2-chloro-5-fluorophenyl)-1-(2,5-dichlorophenyl)-N-methylethanamine
CID 102622559
2-(2-chloro-5-fluorophenyl)-1-(5-chloro-2-fluorophenyl)-N-methylethanamine
CID 102619421
2-(2-bromo-5-fluorophenyl)-1-(2,5-dichlorophenyl)-N-methylethanamine
CID 115843490
1-(5-bromo-2-fluorophenyl)-2-(2-chloro-5-fluorophenyl)-N-methylethanamine
CID 102619427
2-(5-chloro-2-fluorophenyl)-1-(2,4-dibromophenyl)-N-methylethanamine
CID 107947073
1-(2-bromo-3,4-difluorophenyl)-N,4-dimethylpentan-1-amine
CID 107538949
1-(2-bromo-3,4-difluorophenyl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine
CID 107539084
1-(2-bromo-3,4-difluorophenyl)-2-(3-bromophenyl)-N-methylethanamine
CID 107539107

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-2-(2,5-dichlorophenyl)-N-methylethanamine?
The IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-2-(2,5-dichlorophenyl)-N-methylethanamine (CID 107539162) is 1-(2-bromo-3,4-difluorophenyl)-2-(2,5-dichlorophenyl)-N-methylethanamine.
What is the SMILES notation for 1-(2-bromo-3,4-difluorophenyl)-2-(2,5-dichlorophenyl)-N-methylethanamine?
The canonical SMILES for 1-(2-bromo-3,4-difluorophenyl)-2-(2,5-dichlorophenyl)-N-methylethanamine is CNC(Cc1cc(Cl)ccc1Cl)c1ccc(F)c(F)c1Br.
What is the InChIKey of 1-(2-bromo-3,4-difluorophenyl)-2-(2,5-dichlorophenyl)-N-methylethanamine?
The InChIKey is HATWPJWIYKQPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrCl2F2N/c1-21-13(7-8-6-9(17)2-4-11(8)18)10-3-5-12(19)15(20)14(10)16/h2-6,13,21H,7H2,1H3.
What are the key properties of 1-(2-bromo-3,4-difluorophenyl)-2-(2,5-dichlorophenyl)-N-methylethanamine?
1-(2-bromo-3,4-difluorophenyl)-2-(2,5-dichlorophenyl)-N-methylethanamine has a molecular weight of 395.07 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,4-difluorophenyl)-2-(2,5-dichlorophenyl)-N-methylethanamine is sourced from PubChem (CID 107539162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).