4-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-2,6-difluoroaniline

C12H9BrClF2NS — CID 65469266

IUPAC4-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-2,6-difluoroaniline
SMILESCC(Nc1c(F)cc(Br)cc1F)c1ccc(Cl)s1
InChIInChI=1S/C12H9BrClF2NS/c1-6(10-2-3-11(14)18-10)17-12-8(15)4-7(13)5-9(12)16/h2-6,17H,1H3
InChIKeyGADUNFLCILQPSC-UHFFFAOYSA-N
MW352.63 g/mol
LogP5.62
Rot. Bonds3

About 4-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-2,6-difluoroaniline

4-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-2,6-difluoroaniline (PubChem CID 65469266) has the molecular formula C12H9BrClF2NS and a molecular weight of 352.63 g/mol. Its IUPAC name is 4-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-2,6-difluoroaniline.

Molecular Properties

Compound Name4-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-2,6-difluoroaniline
PubChem CID65469266
Molecular FormulaC12H9BrClF2NS
Molecular Weight352.63 g/mol
Exact Mass350.93
IUPAC Name4-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-2,6-difluoroaniline
SMILESCC(Nc1c(F)cc(Br)cc1F)c1ccc(Cl)s1
InChIInChI=1S/C12H9BrClF2NS/c1-6(10-2-3-11(14)18-10)17-12-8(15)4-7(13)5-9(12)16/h2-6,17H,1H3
InChIKeyGADUNFLCILQPSC-UHFFFAOYSA-N
XLogP5.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.63
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(5-chlorothiophen-2-yl)ethyl]-2,3,5,6-tetrafluoroaniline
CID 107643647
4-[1-(5-chlorothiophen-2-yl)ethylamino]-3,5-difluorobenzonitrile
CID 78988488
2-bromo-5-chloro-N-[1-(5-chlorothiophen-2-yl)ethyl]aniline
CID 81264190
N-[1-(5-chlorothiophen-2-yl)ethyl]-2-fluoro-4-methylaniline
CID 43439176
3-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methoxyaniline
CID 82858247
4-bromo-N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,6-difluoroaniline
CID 65469865
3,5-dichloro-N-[1-(5-chlorothiophen-2-yl)ethyl]aniline
CID 43438966
1-(5-chlorothiophen-2-yl)-N-[1-(5-chlorothiophen-2-yl)ethyl]ethanamine
CID 43692517
4-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-methylbenzene-1,4-diamine
CID 54954956
2-(4-bromophenyl)-N-[1-(5-chlorothiophen-2-yl)ethyl]propan-2-amine
CID 43740782
N-[1-(5-chlorothiophen-2-yl)ethyl]-4-propan-2-ylaniline
CID 43381993
1-(4-chlorophenyl)-N-[1-(5-chlorothiophen-2-yl)ethyl]ethanamine
CID 43382000

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-2,6-difluoroaniline?
The IUPAC name of 4-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-2,6-difluoroaniline (CID 65469266) is 4-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-2,6-difluoroaniline.
What is the SMILES notation for 4-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-2,6-difluoroaniline?
The canonical SMILES for 4-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-2,6-difluoroaniline is CC(Nc1c(F)cc(Br)cc1F)c1ccc(Cl)s1.
What is the InChIKey of 4-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-2,6-difluoroaniline?
The InChIKey is GADUNFLCILQPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClF2NS/c1-6(10-2-3-11(14)18-10)17-12-8(15)4-7(13)5-9(12)16/h2-6,17H,1H3.
What are the key properties of 4-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-2,6-difluoroaniline?
4-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-2,6-difluoroaniline has a molecular weight of 352.63 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-2,6-difluoroaniline is sourced from PubChem (CID 65469266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).