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

C15H13ClF2IN — CID 103214822

IUPAC1-(3-chloro-4-iodophenyl)-2-(2,4-difluorophenyl)-N-methylethanamine
SMILESCNC(Cc1ccc(F)cc1F)c1ccc(I)c(Cl)c1
InChIInChI=1S/C15H13ClF2IN/c1-20-15(10-3-5-14(19)12(16)6-10)7-9-2-4-11(17)8-13(9)18/h2-6,8,15,20H,7H2,1H3
InChIKeyPKXCQIJEVFYROP-UHFFFAOYSA-N
MW407.63 g/mol
LogP4.73
Rot. Bonds4

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

1-(3-chloro-4-iodophenyl)-2-(2,4-difluorophenyl)-N-methylethanamine (PubChem CID 103214822) has the molecular formula C15H13ClF2IN and a molecular weight of 407.63 g/mol. Its IUPAC name is 1-(3-chloro-4-iodophenyl)-2-(2,4-difluorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(3-chloro-4-iodophenyl)-2-(2,4-difluorophenyl)-N-methylethanamine
PubChem CID103214822
Molecular FormulaC15H13ClF2IN
Molecular Weight407.63 g/mol
Exact Mass406.97
IUPAC Name1-(3-chloro-4-iodophenyl)-2-(2,4-difluorophenyl)-N-methylethanamine
SMILESCNC(Cc1ccc(F)cc1F)c1ccc(I)c(Cl)c1
InChIInChI=1S/C15H13ClF2IN/c1-20-15(10-3-5-14(19)12(16)6-10)7-9-2-4-11(17)8-13(9)18/h2-6,8,15,20H,7H2,1H3
InChIKeyPKXCQIJEVFYROP-UHFFFAOYSA-N
XLogP4.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.63
LogP ≤ 54.73
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-(3-chloro-4-iodophenyl)-2-(2,4-difluorophenyl)ethanol
CID 103216689
2-(2-chloro-6-fluorophenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine
CID 103214727
1-(3-chloro-4-iodophenyl)-2-(3-fluorophenyl)-N-methylethanamine
CID 103214634
1-(3-chloro-4-iodophenyl)-2-(2-chloro-4-methylphenyl)-N-methylethanamine
CID 106866324
[1-(3-chloro-4-iodophenyl)-2-(4-fluoro-2-methylphenyl)ethyl]hydrazine
CID 103217826
2-(2,4-difluorophenyl)-1-(4-fluoro-3-methoxyphenyl)-N-methylethanamine
CID 81288701
2-(2-chloro-5-fluorophenyl)-1-(3,4-difluorophenyl)-N-methylethanamine
CID 102618536
3-[2-(2,4-difluorophenyl)-1-(methylamino)ethyl]-N,N-dimethylaniline
CID 105117377
1-(4-bromo-3-chlorophenyl)-2-(2,5-difluorophenyl)-N-methylethanamine
CID 115810390
2-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine
CID 106274091
2-(4-chloro-2-fluorophenyl)-1-(4-fluoro-3-methylphenyl)-N-methylethanamine
CID 114855348
1-(4-chloro-2-fluorophenyl)-2-(2,4-difluorophenyl)-N-methylethanamine
CID 63081771

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-iodophenyl)-2-(2,4-difluorophenyl)-N-methylethanamine?
The IUPAC name of 1-(3-chloro-4-iodophenyl)-2-(2,4-difluorophenyl)-N-methylethanamine (CID 103214822) is 1-(3-chloro-4-iodophenyl)-2-(2,4-difluorophenyl)-N-methylethanamine.
What is the SMILES notation for 1-(3-chloro-4-iodophenyl)-2-(2,4-difluorophenyl)-N-methylethanamine?
The canonical SMILES for 1-(3-chloro-4-iodophenyl)-2-(2,4-difluorophenyl)-N-methylethanamine is CNC(Cc1ccc(F)cc1F)c1ccc(I)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-iodophenyl)-2-(2,4-difluorophenyl)-N-methylethanamine?
The InChIKey is PKXCQIJEVFYROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2IN/c1-20-15(10-3-5-14(19)12(16)6-10)7-9-2-4-11(17)8-13(9)18/h2-6,8,15,20H,7H2,1H3.
What are the key properties of 1-(3-chloro-4-iodophenyl)-2-(2,4-difluorophenyl)-N-methylethanamine?
1-(3-chloro-4-iodophenyl)-2-(2,4-difluorophenyl)-N-methylethanamine has a molecular weight of 407.63 g/mol, XLogP of 4.73, 4 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-(2,4-difluorophenyl)-N-methylethanamine is sourced from PubChem (CID 103214822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).