2-(4-bromo-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)ethanamine

C12H9Br3FNS — CID 115844464

IUPAC2-(4-bromo-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)ethanamine
SMILESNC(Cc1ccc(Br)cc1F)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H9Br3FNS/c13-7-2-1-6(9(16)4-7)3-10(17)11-5-8(14)12(15)18-11/h1-2,4-5,10H,3,17H2
InChIKeyAYBIWUADMVBRHI-UHFFFAOYSA-N
MW457.99 g/mol
LogP5.42
Rot. Bonds3

About 2-(4-bromo-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)ethanamine

2-(4-bromo-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)ethanamine (PubChem CID 115844464) has the molecular formula C12H9Br3FNS and a molecular weight of 457.99 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)ethanamine.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)ethanamine
PubChem CID115844464
Molecular FormulaC12H9Br3FNS
Molecular Weight457.99 g/mol
Exact Mass454.80
IUPAC Name2-(4-bromo-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)ethanamine
SMILESNC(Cc1ccc(Br)cc1F)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H9Br3FNS/c13-7-2-1-6(9(16)4-7)3-10(17)11-5-8(14)12(15)18-11/h1-2,4-5,10H,3,17H2
InChIKeyAYBIWUADMVBRHI-UHFFFAOYSA-N
XLogP5.42
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.99
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromophenyl)-1-(4,5-dibromothiophen-2-yl)ethanamine
CID 80532924
2-(4-bromo-2-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine
CID 115844575
1-(4,5-dibromothiophen-2-yl)-2-(2,5-dimethylphenyl)ethanamine
CID 80533040
1-(4,5-dibromothiophen-2-yl)-2-naphthalen-1-ylethanamine
CID 80536710
1-(4-bromo-5-methylthiophen-2-yl)-2-(2-fluorophenyl)ethanamine
CID 102827158
1-(4,5-dibromothiophen-2-yl)-2-(2,3-dichlorophenyl)ethanamine
CID 107312305
2-(4-bromo-2-fluorophenyl)-1-(2,6-difluoro-3-methylphenyl)ethanamine
CID 115844753
2-(4-bromo-2-fluorophenyl)-1-(5-bromo-4-methylthiophen-2-yl)ethanol
CID 115788463
3-(4-bromo-2-fluorophenyl)propane-1,2-diamine;hydrochloride
CID 170892207
2-(4-bromo-2-fluorophenyl)-1-(3,5-dimethylphenyl)ethanamine
CID 115844396
2-(4-bromo-2-fluorophenyl)-1-(5-chlorofuran-2-yl)ethanamine
CID 106691816
2-(4-bromo-2-fluorophenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylethanamine
CID 115844430

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)ethanamine?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)ethanamine (CID 115844464) is 2-(4-bromo-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)ethanamine.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)ethanamine?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)ethanamine is NC(Cc1ccc(Br)cc1F)c1cc(Br)c(Br)s1.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)ethanamine?
The InChIKey is AYBIWUADMVBRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br3FNS/c13-7-2-1-6(9(16)4-7)3-10(17)11-5-8(14)12(15)18-11/h1-2,4-5,10H,3,17H2.
What are the key properties of 2-(4-bromo-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)ethanamine?
2-(4-bromo-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)ethanamine has a molecular weight of 457.99 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)ethanamine is sourced from PubChem (CID 115844464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).