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

C16H15ClF2IN — CID 103216510

IUPAC1-(3-chloro-4-iodophenyl)-2-(2,6-difluorophenyl)-N-ethylethanamine
SMILESCCNC(Cc1c(F)cccc1F)c1ccc(I)c(Cl)c1
InChIInChI=1S/C16H15ClF2IN/c1-2-21-16(10-6-7-15(20)12(17)8-10)9-11-13(18)4-3-5-14(11)19/h3-8,16,21H,2,9H2,1H3
InChIKeyQXLFRTHVNIISKH-UHFFFAOYSA-N
MW421.66 g/mol
LogP5.12
Rot. Bonds5

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

1-(3-chloro-4-iodophenyl)-2-(2,6-difluorophenyl)-N-ethylethanamine (PubChem CID 103216510) has the molecular formula C16H15ClF2IN and a molecular weight of 421.66 g/mol. Its IUPAC name is 1-(3-chloro-4-iodophenyl)-2-(2,6-difluorophenyl)-N-ethylethanamine.

Molecular Properties

Compound Name1-(3-chloro-4-iodophenyl)-2-(2,6-difluorophenyl)-N-ethylethanamine
PubChem CID103216510
Molecular FormulaC16H15ClF2IN
Molecular Weight421.66 g/mol
Exact Mass420.99
IUPAC Name1-(3-chloro-4-iodophenyl)-2-(2,6-difluorophenyl)-N-ethylethanamine
SMILESCCNC(Cc1c(F)cccc1F)c1ccc(I)c(Cl)c1
InChIInChI=1S/C16H15ClF2IN/c1-2-21-16(10-6-7-15(20)12(17)8-10)9-11-13(18)4-3-5-14(11)19/h3-8,16,21H,2,9H2,1H3
InChIKeyQXLFRTHVNIISKH-UHFFFAOYSA-N
XLogP5.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.66
LogP ≤ 55.12
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

2-(2-chloro-6-fluorophenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine
CID 103214727
1-(4-bromo-3-chlorophenyl)-2-(2-chloro-6-fluorophenyl)-N-ethylethanamine
CID 81293136
1-(3-chloro-4-iodophenyl)-2-(2,3-dichlorophenyl)-N-ethylethanamine
CID 107312112
1-(3-chloro-4-iodophenyl)-N-ethyldecan-1-amine
CID 103214873
2-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine
CID 106274091
1-(4-bromo-3-chlorophenyl)-2-(2-chloro-3-fluorophenyl)-N-ethylethanamine
CID 105032327
1-(3-chloro-4-iodophenyl)-N-ethyl-2-(1-methylpyrazol-3-yl)ethanamine
CID 103216054
N-[(3-chloro-4-iodophenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine
CID 103302706
1-(3-chloro-4-methylphenyl)-N-ethyl-2-(2-fluorophenyl)sulfanylethanamine
CID 107560383
N-[1-(3-chloro-4-iodophenyl)-2-phenylethyl]propan-1-amine
CID 103214524
2-(3-bromophenyl)-1-(3-chloro-4-fluorophenyl)-N-ethylethanamine
CID 63418487
2-(2-chloro-6-fluorophenyl)-N-ethyl-1-pyridazin-4-ylethanamine
CID 105105535

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-iodophenyl)-2-(2,6-difluorophenyl)-N-ethylethanamine?
The IUPAC name of 1-(3-chloro-4-iodophenyl)-2-(2,6-difluorophenyl)-N-ethylethanamine (CID 103216510) is 1-(3-chloro-4-iodophenyl)-2-(2,6-difluorophenyl)-N-ethylethanamine.
What is the SMILES notation for 1-(3-chloro-4-iodophenyl)-2-(2,6-difluorophenyl)-N-ethylethanamine?
The canonical SMILES for 1-(3-chloro-4-iodophenyl)-2-(2,6-difluorophenyl)-N-ethylethanamine is CCNC(Cc1c(F)cccc1F)c1ccc(I)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-iodophenyl)-2-(2,6-difluorophenyl)-N-ethylethanamine?
The InChIKey is QXLFRTHVNIISKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2IN/c1-2-21-16(10-6-7-15(20)12(17)8-10)9-11-13(18)4-3-5-14(11)19/h3-8,16,21H,2,9H2,1H3.
What are the key properties of 1-(3-chloro-4-iodophenyl)-2-(2,6-difluorophenyl)-N-ethylethanamine?
1-(3-chloro-4-iodophenyl)-2-(2,6-difluorophenyl)-N-ethylethanamine has a molecular weight of 421.66 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-iodophenyl)-2-(2,6-difluorophenyl)-N-ethylethanamine is sourced from PubChem (CID 103216510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).