N-[(5-bromo-4-fluoro-2-methoxyphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine

C14H14BrFINOS — CID 103394722

IUPACN-[(5-bromo-4-fluoro-2-methoxyphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1csc(I)c1)c1cc(Br)c(F)cc1OC
InChIInChI=1S/C14H14BrFINOS/c1-3-18-14(8-4-13(17)20-7-8)9-5-10(15)11(16)6-12(9)19-2/h4-7,14,18H,3H2,1-2H3
InChIKeyIIOUGVUTLUPKOL-UHFFFAOYSA-N
MW470.15 g/mol
LogP4.96
Rot. Bonds5

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

N-[(5-bromo-4-fluoro-2-methoxyphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine (PubChem CID 103394722) has the molecular formula C14H14BrFINOS and a molecular weight of 470.15 g/mol. Its IUPAC name is N-[(5-bromo-4-fluoro-2-methoxyphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-4-fluoro-2-methoxyphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
PubChem CID103394722
Molecular FormulaC14H14BrFINOS
Molecular Weight470.15 g/mol
Exact Mass468.90
IUPAC NameN-[(5-bromo-4-fluoro-2-methoxyphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1csc(I)c1)c1cc(Br)c(F)cc1OC
InChIInChI=1S/C14H14BrFINOS/c1-3-18-14(8-4-13(17)20-7-8)9-5-10(15)11(16)6-12(9)19-2/h4-7,14,18H,3H2,1-2H3
InChIKeyIIOUGVUTLUPKOL-UHFFFAOYSA-N
XLogP4.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.15
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-4-fluoro-2-methoxyphenyl)-1-(5-iodothiophen-3-yl)-N-methylmethanamine
CID 103394542
N-[(3-fluoro-4-methoxyphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 79694017
N-[(4-bromo-5-chloro-2-fluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 105399037
N-[(3-bromo-2,6-difluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 106944748
N-[(5-bromo-4-fluoro-2-methoxyphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine
CID 103394718
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 79691117
4-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-iodothiophene
CID 79684071
N-[(5-bromo-4-fluoro-2-methoxyphenyl)-(1-methylcyclopentyl)methyl]ethanamine
CID 103394756
N-[(3-bromo-4-fluorophenyl)-(4-bromo-2-methoxyphenyl)methyl]ethanamine
CID 115369013
N-[[4-fluoro-3-(trifluoromethyl)phenyl]-(5-iodothiophen-3-yl)methyl]ethanamine
CID 107291883
N-[1-benzothiophen-3-yl-(5-iodothiophen-3-yl)methyl]ethanamine
CID 79693289
N-[(3-bromo-4-fluorophenyl)-(2-methoxyphenyl)methyl]ethanamine
CID 79747190

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-4-fluoro-2-methoxyphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[(5-bromo-4-fluoro-2-methoxyphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine (CID 103394722) is N-[(5-bromo-4-fluoro-2-methoxyphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromo-4-fluoro-2-methoxyphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromo-4-fluoro-2-methoxyphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine is CCNC(c1csc(I)c1)c1cc(Br)c(F)cc1OC.
What is the InChIKey of N-[(5-bromo-4-fluoro-2-methoxyphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine?
The InChIKey is IIOUGVUTLUPKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFINOS/c1-3-18-14(8-4-13(17)20-7-8)9-5-10(15)11(16)6-12(9)19-2/h4-7,14,18H,3H2,1-2H3.
What are the key properties of N-[(5-bromo-4-fluoro-2-methoxyphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine?
N-[(5-bromo-4-fluoro-2-methoxyphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine has a molecular weight of 470.15 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-4-fluoro-2-methoxyphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 103394722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).