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

C15H13BrF2IN — CID 115864305

IUPAC1-(4-bromo-2,6-difluorophenyl)-2-(4-iodophenyl)-N-methylethanamine
SMILESCNC(Cc1ccc(I)cc1)c1c(F)cc(Br)cc1F
InChIInChI=1S/C15H13BrF2IN/c1-20-14(6-9-2-4-11(19)5-3-9)15-12(17)7-10(16)8-13(15)18/h2-5,7-8,14,20H,6H2,1H3
InChIKeyKYQBVIFHYYHDIW-UHFFFAOYSA-N
MW452.08 g/mol
LogP4.84
Rot. Bonds4

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

1-(4-bromo-2,6-difluorophenyl)-2-(4-iodophenyl)-N-methylethanamine (PubChem CID 115864305) has the molecular formula C15H13BrF2IN and a molecular weight of 452.08 g/mol. Its IUPAC name is 1-(4-bromo-2,6-difluorophenyl)-2-(4-iodophenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(4-bromo-2,6-difluorophenyl)-2-(4-iodophenyl)-N-methylethanamine
PubChem CID115864305
Molecular FormulaC15H13BrF2IN
Molecular Weight452.08 g/mol
Exact Mass450.92
IUPAC Name1-(4-bromo-2,6-difluorophenyl)-2-(4-iodophenyl)-N-methylethanamine
SMILESCNC(Cc1ccc(I)cc1)c1c(F)cc(Br)cc1F
InChIInChI=1S/C15H13BrF2IN/c1-20-14(6-9-2-4-11(19)5-3-9)15-12(17)7-10(16)8-13(15)18/h2-5,7-8,14,20H,6H2,1H3
InChIKeyKYQBVIFHYYHDIW-UHFFFAOYSA-N
XLogP4.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.08
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-2-fluorophenyl)-2-(4-iodophenyl)-N-methylethanamine
CID 114906381
1-(4-bromo-3-fluorophenyl)-2-(4-iodophenyl)-N-methylethanamine
CID 115864029
2-(3-bromo-5-fluorophenyl)-N-methyl-1-(2,4,6-trifluorophenyl)ethanamine
CID 105015619
2-(4-bromophenyl)-1-(4-iodophenyl)-N-methylethanamine
CID 63526519
1-(2,6-dichlorophenyl)-2-(4-iodophenyl)-N-methylethanamine
CID 115864205
2-(4-bromo-2-fluorophenyl)-N-methyl-1-(2,4,6-trifluorophenyl)ethanamine
CID 115844618
1-(4-chloro-3-fluorophenyl)-2-(4-iodophenyl)-N-methylethanamine
CID 107993415
1-(5-bromo-2-fluorophenyl)-2-(4-bromophenyl)-N-methylethanamine
CID 63529120
1-(4-bromo-2-fluorophenyl)-N-methyl-2-(4-methylphenyl)ethanamine
CID 61064541
1-(3-bromo-5-fluorophenyl)-N-ethyl-2-(4-iodophenyl)ethanamine
CID 66426048
1-(2-fluoro-4-methoxyphenyl)-2-(4-iodophenyl)-N-methylethanamine
CID 81305355
2-(4-iodophenyl)-N-methyl-1-phenylethanamine
CID 65479327

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-difluorophenyl)-2-(4-iodophenyl)-N-methylethanamine?
The IUPAC name of 1-(4-bromo-2,6-difluorophenyl)-2-(4-iodophenyl)-N-methylethanamine (CID 115864305) is 1-(4-bromo-2,6-difluorophenyl)-2-(4-iodophenyl)-N-methylethanamine.
What is the SMILES notation for 1-(4-bromo-2,6-difluorophenyl)-2-(4-iodophenyl)-N-methylethanamine?
The canonical SMILES for 1-(4-bromo-2,6-difluorophenyl)-2-(4-iodophenyl)-N-methylethanamine is CNC(Cc1ccc(I)cc1)c1c(F)cc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2,6-difluorophenyl)-2-(4-iodophenyl)-N-methylethanamine?
The InChIKey is KYQBVIFHYYHDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF2IN/c1-20-14(6-9-2-4-11(19)5-3-9)15-12(17)7-10(16)8-13(15)18/h2-5,7-8,14,20H,6H2,1H3.
What are the key properties of 1-(4-bromo-2,6-difluorophenyl)-2-(4-iodophenyl)-N-methylethanamine?
1-(4-bromo-2,6-difluorophenyl)-2-(4-iodophenyl)-N-methylethanamine has a molecular weight of 452.08 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-difluorophenyl)-2-(4-iodophenyl)-N-methylethanamine is sourced from PubChem (CID 115864305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).