N-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline

C12H9Br2F2NOS — CID 62086078

IUPACN-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline
SMILESFC(F)Sc1ccc(NCc2cc(Br)c(Br)o2)cc1
InChIInChI=1S/C12H9Br2F2NOS/c13-10-5-8(18-11(10)14)6-17-7-1-3-9(4-2-7)19-12(15)16/h1-5,12,17H,6H2
InChIKeyFNJBREFNOMBIGD-UHFFFAOYSA-N
MW413.08 g/mol
LogP5.73
Rot. Bonds5

About N-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline

N-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline (PubChem CID 62086078) has the molecular formula C12H9Br2F2NOS and a molecular weight of 413.08 g/mol. Its IUPAC name is N-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline
PubChem CID62086078
Molecular FormulaC12H9Br2F2NOS
Molecular Weight413.08 g/mol
Exact Mass410.87
IUPAC NameN-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline
SMILESFC(F)Sc1ccc(NCc2cc(Br)c(Br)o2)cc1
InChIInChI=1S/C12H9Br2F2NOS/c13-10-5-8(18-11(10)14)6-17-7-1-3-9(4-2-7)19-12(15)16/h1-5,12,17H,6H2
InChIKeyFNJBREFNOMBIGD-UHFFFAOYSA-N
XLogP5.73
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.08
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline?
The IUPAC name of N-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline (CID 62086078) is N-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline.
What is the SMILES notation for N-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline?
The canonical SMILES for N-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline is FC(F)Sc1ccc(NCc2cc(Br)c(Br)o2)cc1.
What is the InChIKey of N-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline?
The InChIKey is FNJBREFNOMBIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2F2NOS/c13-10-5-8(18-11(10)14)6-17-7-1-3-9(4-2-7)19-12(15)16/h1-5,12,17H,6H2.
What are the key properties of N-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline?
N-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline has a molecular weight of 413.08 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline is sourced from PubChem (CID 62086078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).