2-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine

C15H12BrClF2IN — CID 106274091

IUPAC2-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine
SMILESCNC(Cc1c(F)ccc(Br)c1F)c1ccc(I)c(Cl)c1
InChIInChI=1S/C15H12BrClF2IN/c1-21-14(8-2-5-13(20)11(17)6-8)7-9-12(18)4-3-10(16)15(9)19/h2-6,14,21H,7H2,1H3
InChIKeyITQNERIPMPKCHV-UHFFFAOYSA-N
MW486.53 g/mol
LogP5.49
Rot. Bonds4

About 2-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine

2-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine (PubChem CID 106274091) has the molecular formula C15H12BrClF2IN and a molecular weight of 486.53 g/mol. Its IUPAC name is 2-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine
PubChem CID106274091
Molecular FormulaC15H12BrClF2IN
Molecular Weight486.53 g/mol
Exact Mass484.89
IUPAC Name2-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine
SMILESCNC(Cc1c(F)ccc(Br)c1F)c1ccc(I)c(Cl)c1
InChIInChI=1S/C15H12BrClF2IN/c1-21-14(8-2-5-13(20)11(17)6-8)7-9-12(18)4-3-10(16)15(9)19/h2-6,14,21H,7H2,1H3
InChIKeyITQNERIPMPKCHV-UHFFFAOYSA-N
XLogP5.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-6-fluorophenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine
CID 103214727
2-(3-bromo-2,6-difluorophenyl)-1-(3-bromo-4-methylphenyl)-N-methylethanamine
CID 106269029
1-(3-chloro-4-iodophenyl)-2-(2,4-difluorophenyl)-N-methylethanamine
CID 103214822
1-(4-bromo-3-chlorophenyl)-2-(5-chloro-2-fluorophenyl)-N-methylethanamine
CID 103052923
2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine
CID 103214776
1-(4-bromo-3-chlorophenyl)-2-(2,5-difluorophenyl)-N-methylethanamine
CID 115810390
1-(3-chloro-4-iodophenyl)-2-(2,6-difluorophenyl)-N-ethylethanamine
CID 103216510
1-(3-chloro-4-iodophenyl)-2-(3-fluorophenyl)-N-methylethanamine
CID 103214634
1-(4-bromo-3-fluorophenyl)-2-(4-chlorophenyl)-N-methylethanamine
CID 63527917
1-(3-chloro-4-fluorophenyl)-2-(2,6-dichlorophenyl)-N-methylethanamine
CID 63418484
N-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine
CID 106944544
2-(3-bromo-2,6-difluorophenyl)-1-(2-iodo-3-methylphenyl)-N-methylethanamine
CID 106274245

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine?
The IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine (CID 106274091) is 2-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine.
What is the SMILES notation for 2-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine?
The canonical SMILES for 2-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine is CNC(Cc1c(F)ccc(Br)c1F)c1ccc(I)c(Cl)c1.
What is the InChIKey of 2-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine?
The InChIKey is ITQNERIPMPKCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClF2IN/c1-21-14(8-2-5-13(20)11(17)6-8)7-9-12(18)4-3-10(16)15(9)19/h2-6,14,21H,7H2,1H3.
What are the key properties of 2-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine?
2-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine has a molecular weight of 486.53 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine is sourced from PubChem (CID 106274091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).