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

C15H12BrClF2IN — CID 106944544

IUPACN-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(I)c(Cl)c1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C15H12BrClF2IN/c1-2-21-15(8-3-6-12(20)10(17)7-8)13-11(18)5-4-9(16)14(13)19/h3-7,15,21H,2H2,1H3
InChIKeyPPWVENYIJDEOFY-UHFFFAOYSA-N
MW486.53 g/mol
LogP5.68
Rot. Bonds4

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

N-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine (PubChem CID 106944544) has the molecular formula C15H12BrClF2IN and a molecular weight of 486.53 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine
PubChem CID106944544
Molecular FormulaC15H12BrClF2IN
Molecular Weight486.53 g/mol
Exact Mass484.89
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(I)c(Cl)c1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C15H12BrClF2IN/c1-2-21-15(8-3-6-12(20)10(17)7-8)13-11(18)5-4-9(16)14(13)19/h3-7,15,21H,2H2,1H3
InChIKeyPPWVENYIJDEOFY-UHFFFAOYSA-N
XLogP5.68
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 ≤ 55.68
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

N-[(3-bromo-2,6-difluorophenyl)-(4-chlorophenyl)methyl]ethanamine
CID 106942191
N-[(3-bromo-2,6-difluorophenyl)-(4-iodophenyl)methyl]ethanamine
CID 106944919
N-[(3-bromo-2,6-difluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 106944748
N-[(3-chloro-4-iodophenyl)-(2,5-dibromophenyl)methyl]ethanamine
CID 103220094
N-[(3-bromo-2,6-difluorophenyl)-(3-methylphenyl)methyl]ethanamine
CID 106942276
N-[(3-chloro-4-iodophenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine
CID 103302706
N-[(4-bromo-3-chlorophenyl)-(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 81290677
N-[(3-bromo-4-fluorophenyl)-(2-chloro-6-fluorophenyl)methyl]ethanamine
CID 79747189
N-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine
CID 103220364
N-[(4-bromo-3-chlorophenyl)-(4-chloro-2-fluorophenyl)methyl]ethanamine
CID 105022476
N-[(3-chloro-4-iodophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine
CID 107561723
N-[(4-bromo-1-ethylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]ethanamine
CID 103216273

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine (CID 106944544) is N-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine is CCNC(c1ccc(I)c(Cl)c1)c1c(F)ccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine?
The InChIKey is PPWVENYIJDEOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClF2IN/c1-2-21-15(8-3-6-12(20)10(17)7-8)13-11(18)5-4-9(16)14(13)19/h3-7,15,21H,2H2,1H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine?
N-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine has a molecular weight of 486.53 g/mol, XLogP of 5.68, 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)-(3-chloro-4-iodophenyl)methyl]ethanamine is sourced from PubChem (CID 106944544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).