N-[(3-bromo-2,6-difluorophenyl)-(4-iodophenyl)methyl]ethanamine

C15H13BrF2IN — CID 106944919

IUPACN-[(3-bromo-2,6-difluorophenyl)-(4-iodophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(I)cc1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C15H13BrF2IN/c1-2-20-15(9-3-5-10(19)6-4-9)13-12(17)8-7-11(16)14(13)18/h3-8,15,20H,2H2,1H3
InChIKeyIALQAVWTQTVKHK-UHFFFAOYSA-N
MW452.08 g/mol
LogP5.03
Rot. Bonds4

About N-[(3-bromo-2,6-difluorophenyl)-(4-iodophenyl)methyl]ethanamine

N-[(3-bromo-2,6-difluorophenyl)-(4-iodophenyl)methyl]ethanamine (PubChem CID 106944919) has the molecular formula C15H13BrF2IN and a molecular weight of 452.08 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)-(4-iodophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)-(4-iodophenyl)methyl]ethanamine
PubChem CID106944919
Molecular FormulaC15H13BrF2IN
Molecular Weight452.08 g/mol
Exact Mass450.92
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)-(4-iodophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(I)cc1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C15H13BrF2IN/c1-2-20-15(9-3-5-10(19)6-4-9)13-12(17)8-7-11(16)14(13)18/h3-8,15,20H,2H2,1H3
InChIKeyIALQAVWTQTVKHK-UHFFFAOYSA-N
XLogP5.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.08
LogP ≤ 55.03
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'}

Analyze N-[(3-bromo-2,6-difluorophenyl)-(4-iodophenyl)methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-bromo-2,6-difluorophenyl)-(4-chlorophenyl)methyl]ethanamine
CID 106942191
N-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine
CID 106944544
N-[(3-bromo-2,6-difluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 106944748
N-[(3-bromo-2,6-difluorophenyl)-pyridazin-4-ylmethyl]ethanamine
CID 106944428
N-[(3-bromo-2,6-difluorophenyl)-(3-methylphenyl)methyl]ethanamine
CID 106942276
N-[(3-bromo-2,6-difluorophenyl)-(3-bromothiophen-2-yl)methyl]ethanamine
CID 106944924
N-[(3-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 106945020
N-[(3-bromo-2,6-difluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine
CID 106944922
N-[(3-bromo-2,6-difluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 107969508
N-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylphenyl)methyl]ethanamine
CID 106944490
N-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-pyridinyl)methyl]ethanamine
CID 106944470
N-[(3-bromo-2,6-difluorophenyl)-(5-methylpyrazin-2-yl)methyl]ethanamine
CID 106944465

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-(4-iodophenyl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-(4-iodophenyl)methyl]ethanamine (CID 106944919) is N-[(3-bromo-2,6-difluorophenyl)-(4-iodophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)-(4-iodophenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)-(4-iodophenyl)methyl]ethanamine is CCNC(c1ccc(I)cc1)c1c(F)ccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)-(4-iodophenyl)methyl]ethanamine?
The InChIKey is IALQAVWTQTVKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF2IN/c1-2-20-15(9-3-5-10(19)6-4-9)13-12(17)8-7-11(16)14(13)18/h3-8,15,20H,2H2,1H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)-(4-iodophenyl)methyl]ethanamine?
N-[(3-bromo-2,6-difluorophenyl)-(4-iodophenyl)methyl]ethanamine has a molecular weight of 452.08 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)-(4-iodophenyl)methyl]ethanamine is sourced from PubChem (CID 106944919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).