N-[1-(5-bromofuran-2-yl)ethyl]-2-(difluoromethylsulfanyl)aniline

C13H12BrF2NOS — CID 104652024

IUPACN-[1-(5-bromofuran-2-yl)ethyl]-2-(difluoromethylsulfanyl)aniline
SMILESCC(Nc1ccccc1SC(F)F)c1ccc(Br)o1
InChIInChI=1S/C13H12BrF2NOS/c1-8(10-6-7-12(14)18-10)17-9-4-2-3-5-11(9)19-13(15)16/h2-8,13,17H,1H3
InChIKeyYOWFSIANGYWWSB-UHFFFAOYSA-N
MW348.21 g/mol
LogP5.53
Rot. Bonds5

About N-[1-(5-bromofuran-2-yl)ethyl]-2-(difluoromethylsulfanyl)aniline

N-[1-(5-bromofuran-2-yl)ethyl]-2-(difluoromethylsulfanyl)aniline (PubChem CID 104652024) has the molecular formula C13H12BrF2NOS and a molecular weight of 348.21 g/mol. Its IUPAC name is N-[1-(5-bromofuran-2-yl)ethyl]-2-(difluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-[1-(5-bromofuran-2-yl)ethyl]-2-(difluoromethylsulfanyl)aniline
PubChem CID104652024
Molecular FormulaC13H12BrF2NOS
Molecular Weight348.21 g/mol
Exact Mass346.98
IUPAC NameN-[1-(5-bromofuran-2-yl)ethyl]-2-(difluoromethylsulfanyl)aniline
SMILESCC(Nc1ccccc1SC(F)F)c1ccc(Br)o1
InChIInChI=1S/C13H12BrF2NOS/c1-8(10-6-7-12(14)18-10)17-9-4-2-3-5-11(9)19-13(15)16/h2-8,13,17H,1H3
InChIKeyYOWFSIANGYWWSB-UHFFFAOYSA-N
XLogP5.53
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.21
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-[1-(5-bromofuran-2-yl)ethyl]aniline
CID 104652074
N-[1-(5-bromofuran-2-yl)ethyl]-3-chloro-2-methylaniline
CID 113437440
N-[1-(5-bromofuran-2-yl)ethyl]-2-(2,2,2-trifluoroethoxy)aniline
CID 104652406
N-[1-(5-bromofuran-2-yl)ethyl]-2-pyrrolidin-1-ylaniline
CID 104652371
5-bromo-N-[2-(difluoromethylsulfanyl)phenyl]furan-2-carboxamide
CID 17393458
N-[1-(5-bromofuran-2-yl)ethyl]-2-(2-methoxyethyl)aniline
CID 102903779
N-[1-(5-bromofuran-2-yl)ethyl]-2-propoxyaniline
CID 104652355
N-[1-(5-bromofuran-2-yl)ethyl]-2-methylquinolin-8-amine
CID 104652980
N-[1-(5-bromofuran-2-yl)ethyl]-2,6-dichloroaniline
CID 104653070
2-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-4-fluoroaniline
CID 104652219
N-[1-(5-bromofuran-2-yl)ethyl]-2-pyrazol-1-ylaniline
CID 104652461
N-[1-(5-chlorothiophen-2-yl)ethyl]-2-(difluoromethylsulfanyl)aniline
CID 43438953

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromofuran-2-yl)ethyl]-2-(difluoromethylsulfanyl)aniline?
The IUPAC name of N-[1-(5-bromofuran-2-yl)ethyl]-2-(difluoromethylsulfanyl)aniline (CID 104652024) is N-[1-(5-bromofuran-2-yl)ethyl]-2-(difluoromethylsulfanyl)aniline.
What is the SMILES notation for N-[1-(5-bromofuran-2-yl)ethyl]-2-(difluoromethylsulfanyl)aniline?
The canonical SMILES for N-[1-(5-bromofuran-2-yl)ethyl]-2-(difluoromethylsulfanyl)aniline is CC(Nc1ccccc1SC(F)F)c1ccc(Br)o1.
What is the InChIKey of N-[1-(5-bromofuran-2-yl)ethyl]-2-(difluoromethylsulfanyl)aniline?
The InChIKey is YOWFSIANGYWWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2NOS/c1-8(10-6-7-12(14)18-10)17-9-4-2-3-5-11(9)19-13(15)16/h2-8,13,17H,1H3.
What are the key properties of N-[1-(5-bromofuran-2-yl)ethyl]-2-(difluoromethylsulfanyl)aniline?
N-[1-(5-bromofuran-2-yl)ethyl]-2-(difluoromethylsulfanyl)aniline has a molecular weight of 348.21 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromofuran-2-yl)ethyl]-2-(difluoromethylsulfanyl)aniline is sourced from PubChem (CID 104652024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).