2-(3-bromo-2,6-difluorophenyl)-1-(2-iodo-3-methylphenyl)-N-methylethanamine

C16H15BrF2IN — CID 106274245

IUPAC2-(3-bromo-2,6-difluorophenyl)-1-(2-iodo-3-methylphenyl)-N-methylethanamine
SMILESCNC(Cc1c(F)ccc(Br)c1F)c1cccc(C)c1I
InChIInChI=1S/C16H15BrF2IN/c1-9-4-3-5-10(16(9)20)14(21-2)8-11-13(18)7-6-12(17)15(11)19/h3-7,14,21H,8H2,1-2H3
InChIKeyQFGGELBDLLESTF-UHFFFAOYSA-N
MW466.11 g/mol
LogP5.14
Rot. Bonds4

About 2-(3-bromo-2,6-difluorophenyl)-1-(2-iodo-3-methylphenyl)-N-methylethanamine

2-(3-bromo-2,6-difluorophenyl)-1-(2-iodo-3-methylphenyl)-N-methylethanamine (PubChem CID 106274245) has the molecular formula C16H15BrF2IN and a molecular weight of 466.11 g/mol. Its IUPAC name is 2-(3-bromo-2,6-difluorophenyl)-1-(2-iodo-3-methylphenyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(3-bromo-2,6-difluorophenyl)-1-(2-iodo-3-methylphenyl)-N-methylethanamine
PubChem CID106274245
Molecular FormulaC16H15BrF2IN
Molecular Weight466.11 g/mol
Exact Mass464.94
IUPAC Name2-(3-bromo-2,6-difluorophenyl)-1-(2-iodo-3-methylphenyl)-N-methylethanamine
SMILESCNC(Cc1c(F)ccc(Br)c1F)c1cccc(C)c1I
InChIInChI=1S/C16H15BrF2IN/c1-9-4-3-5-10(16(9)20)14(21-2)8-11-13(18)7-6-12(17)15(11)19/h3-7,14,21H,8H2,1-2H3
InChIKeyQFGGELBDLLESTF-UHFFFAOYSA-N
XLogP5.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.11
LogP ≤ 55.14
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-(3-bromo-2,6-difluorophenyl)-1-(2-bromo-3-methylphenyl)-N-methylethanamine
CID 106273943
2-(3-bromo-2,6-difluorophenyl)-N-ethyl-1-(2-methylphenyl)ethanamine
CID 106266939
2-(3-bromo-2,6-difluorophenyl)-1-(2-chloro-3-methylphenyl)ethanol
CID 106274368
2-(3-bromo-2,6-difluorophenyl)-1-(3-bromo-4-methylphenyl)-N-methylethanamine
CID 106269029
2-(3-bromo-2,6-difluorophenyl)-1-(2,3-dimethylphenyl)ethanamine
CID 106273742
2-(3-bromo-2,6-difluorophenyl)-1-(3-bromo-2-methylphenyl)ethanol
CID 106274418
1-(2,5-dibromo-4-methylphenyl)-2-(2,6-difluorophenyl)-N-methylethanamine
CID 81473009
2-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine
CID 106274091
2-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(2-methyl-1,3-thiazol-5-yl)ethanamine
CID 106274076
1-(3-bromo-2-fluorophenyl)-2-(4-chlorophenyl)-N-methylethanamine
CID 106645338
1-(3-bromo-2,6-difluorophenyl)-1-(2-fluoro-3-methylphenyl)-N-methylmethanamine
CID 106944665
2-(4-bromophenyl)-1-(2-fluoro-3-methylphenyl)-N-methylethanamine
CID 81477648

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-(2-iodo-3-methylphenyl)-N-methylethanamine?
The IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-(2-iodo-3-methylphenyl)-N-methylethanamine (CID 106274245) is 2-(3-bromo-2,6-difluorophenyl)-1-(2-iodo-3-methylphenyl)-N-methylethanamine.
What is the SMILES notation for 2-(3-bromo-2,6-difluorophenyl)-1-(2-iodo-3-methylphenyl)-N-methylethanamine?
The canonical SMILES for 2-(3-bromo-2,6-difluorophenyl)-1-(2-iodo-3-methylphenyl)-N-methylethanamine is CNC(Cc1c(F)ccc(Br)c1F)c1cccc(C)c1I.
What is the InChIKey of 2-(3-bromo-2,6-difluorophenyl)-1-(2-iodo-3-methylphenyl)-N-methylethanamine?
The InChIKey is QFGGELBDLLESTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF2IN/c1-9-4-3-5-10(16(9)20)14(21-2)8-11-13(18)7-6-12(17)15(11)19/h3-7,14,21H,8H2,1-2H3.
What are the key properties of 2-(3-bromo-2,6-difluorophenyl)-1-(2-iodo-3-methylphenyl)-N-methylethanamine?
2-(3-bromo-2,6-difluorophenyl)-1-(2-iodo-3-methylphenyl)-N-methylethanamine has a molecular weight of 466.11 g/mol, XLogP of 5.14, 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-(2-iodo-3-methylphenyl)-N-methylethanamine is sourced from PubChem (CID 106274245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).