N-[(4-bromo-5-chloro-2-fluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine

C13H11BrClFINS — CID 105399037

IUPACN-[(4-bromo-5-chloro-2-fluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1csc(I)c1)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C13H11BrClFINS/c1-2-18-13(7-3-12(17)19-6-7)8-4-10(15)9(14)5-11(8)16/h3-6,13,18H,2H2,1H3
InChIKeyARIMHQIMKIGYOW-UHFFFAOYSA-N
MW474.56 g/mol
LogP5.61
Rot. Bonds4

About N-[(4-bromo-5-chloro-2-fluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine

N-[(4-bromo-5-chloro-2-fluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine (PubChem CID 105399037) has the molecular formula C13H11BrClFINS and a molecular weight of 474.56 g/mol. Its IUPAC name is N-[(4-bromo-5-chloro-2-fluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-5-chloro-2-fluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
PubChem CID105399037
Molecular FormulaC13H11BrClFINS
Molecular Weight474.56 g/mol
Exact Mass472.85
IUPAC NameN-[(4-bromo-5-chloro-2-fluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1csc(I)c1)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C13H11BrClFINS/c1-2-18-13(7-3-12(17)19-6-7)8-4-10(15)9(14)5-11(8)16/h3-6,13,18H,2H2,1H3
InChIKeyARIMHQIMKIGYOW-UHFFFAOYSA-N
XLogP5.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(5-bromo-4-fluoro-2-methoxyphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 103394722
N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-fluoro-5-methylphenyl)methyl]ethanamine
CID 105398951
N-[(4-bromo-5-chloro-2-fluorophenyl)-(4-methylthiophen-3-yl)methyl]ethanamine
CID 105398960
N-[(3-bromo-2,6-difluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 106944748
N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 105399003
N-[(4-bromo-5-chloro-2-fluorophenyl)-(2,6-difluorophenyl)methyl]ethanamine
CID 105399065
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 79691117
N-[(4-bromo-3-chlorophenyl)-(4-bromo-2,5-difluorophenyl)methyl]ethanamine
CID 81291036
N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine
CID 105399020
N-[(4-bromo-5-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine
CID 106861169
N-[(5-iodothiophen-3-yl)-phenylmethyl]ethanamine
CID 79693571
N-[(4-bromo-5-chloro-2-fluorophenyl)-(4-bromo-2-methylphenyl)methyl]ethanamine
CID 105399047

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chloro-2-fluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-5-chloro-2-fluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine (CID 105399037) is N-[(4-bromo-5-chloro-2-fluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-5-chloro-2-fluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-5-chloro-2-fluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine is CCNC(c1csc(I)c1)c1cc(Cl)c(Br)cc1F.
What is the InChIKey of N-[(4-bromo-5-chloro-2-fluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine?
The InChIKey is ARIMHQIMKIGYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClFINS/c1-2-18-13(7-3-12(17)19-6-7)8-4-10(15)9(14)5-11(8)16/h3-6,13,18H,2H2,1H3.
What are the key properties of N-[(4-bromo-5-chloro-2-fluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine?
N-[(4-bromo-5-chloro-2-fluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine has a molecular weight of 474.56 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chloro-2-fluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 105399037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).