N-[(3-bromo-2,6-difluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine

C13H11BrF2INS — CID 106944748

IUPACN-[(3-bromo-2,6-difluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1csc(I)c1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C13H11BrF2INS/c1-2-18-13(7-5-10(17)19-6-7)11-9(15)4-3-8(14)12(11)16/h3-6,13,18H,2H2,1H3
InChIKeyNSRCMNCCAHWJNM-UHFFFAOYSA-N
MW458.11 g/mol
LogP5.09
Rot. Bonds4

About N-[(3-bromo-2,6-difluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine

N-[(3-bromo-2,6-difluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine (PubChem CID 106944748) has the molecular formula C13H11BrF2INS and a molecular weight of 458.11 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
PubChem CID106944748
Molecular FormulaC13H11BrF2INS
Molecular Weight458.11 g/mol
Exact Mass456.88
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1csc(I)c1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C13H11BrF2INS/c1-2-18-13(7-5-10(17)19-6-7)11-9(15)4-3-8(14)12(11)16/h3-6,13,18H,2H2,1H3
InChIKeyNSRCMNCCAHWJNM-UHFFFAOYSA-N
XLogP5.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.11
LogP ≤ 55.09
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-[(3-bromo-2,6-difluorophenyl)-(4-iodophenyl)methyl]ethanamine
CID 106944919
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)-(3-methylphenyl)methyl]ethanamine
CID 106942276
N-[(4-bromo-5-chloro-2-fluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 105399037
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-[[4-fluoro-3-(trifluoromethyl)phenyl]-(5-iodothiophen-3-yl)methyl]ethanamine
CID 107291883
N-[(5-bromo-4-fluoro-2-methoxyphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 103394722
N-[(3-bromo-2,6-difluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 107969508
N-[(3-bromo-2,6-difluorophenyl)-pyridazin-4-ylmethyl]ethanamine
CID 106944428
N-[(5-iodothiophen-3-yl)-phenylmethyl]ethanamine
CID 79693571

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine (CID 106944748) is N-[(3-bromo-2,6-difluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine is CCNC(c1csc(I)c1)c1c(F)ccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine?
The InChIKey is NSRCMNCCAHWJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2INS/c1-2-18-13(7-5-10(17)19-6-7)11-9(15)4-3-8(14)12(11)16/h3-6,13,18H,2H2,1H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine?
N-[(3-bromo-2,6-difluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine has a molecular weight of 458.11 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 106944748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).