N-[(3-bromo-4-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine

C13H11Br3FNS — CID 80536183

IUPACN-[(3-bromo-4-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(F)c(Br)c1)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H11Br3FNS/c1-2-18-12(11-6-9(15)13(16)19-11)7-3-4-10(17)8(14)5-7/h3-6,12,18H,2H2,1H3
InChIKeyHHGUNGGPCVKABH-UHFFFAOYSA-N
MW472.02 g/mol
LogP5.87
Rot. Bonds4

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

N-[(3-bromo-4-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine (PubChem CID 80536183) has the molecular formula C13H11Br3FNS and a molecular weight of 472.02 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
PubChem CID80536183
Molecular FormulaC13H11Br3FNS
Molecular Weight472.02 g/mol
Exact Mass468.81
IUPAC NameN-[(3-bromo-4-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(F)c(Br)c1)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H11Br3FNS/c1-2-18-12(11-6-9(15)13(16)19-11)7-3-4-10(17)8(14)5-7/h3-6,12,18H,2H2,1H3
InChIKeyHHGUNGGPCVKABH-UHFFFAOYSA-N
XLogP5.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.02
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4,5-dibromothiophen-2-yl)-(4-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 81284616
N-[(4,5-dibromothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine
CID 80533737
N-[1-benzothiophen-2-yl-(3-bromo-4-fluorophenyl)methyl]ethanamine
CID 79722957
N-[(4,5-dibromothiophen-2-yl)-phenylmethyl]ethanamine
CID 80533895
N-[(3-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 106945020
N-[(3-bromo-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 107950429
N-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine
CID 79722120
N-[(4,5-dibromothiophen-2-yl)-(3,5-dichlorophenyl)methyl]ethanamine
CID 80533941
N-[(4-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80533892
N-[(4,5-dibromothiophen-2-yl)-(3-ethylphenyl)methyl]ethanamine
CID 105018887
N-[(4,5-dibromothiophen-2-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine
CID 80534031
N-[(4-bromo-5-chlorothiophen-2-yl)-(4-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 102828442

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine (CID 80536183) is N-[(3-bromo-4-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine is CCNC(c1ccc(F)c(Br)c1)c1cc(Br)c(Br)s1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine?
The InChIKey is HHGUNGGPCVKABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br3FNS/c1-2-18-12(11-6-9(15)13(16)19-11)7-3-4-10(17)8(14)5-7/h3-6,12,18H,2H2,1H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine?
N-[(3-bromo-4-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine has a molecular weight of 472.02 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 80536183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).