N-[(3-bromofuran-2-yl)methyl]-2-(difluoromethylsulfanyl)aniline

C12H10BrF2NOS — CID 106885053

IUPACN-[(3-bromofuran-2-yl)methyl]-2-(difluoromethylsulfanyl)aniline
SMILESFC(F)Sc1ccccc1NCc1occc1Br
InChIInChI=1S/C12H10BrF2NOS/c13-8-5-6-17-10(8)7-16-9-3-1-2-4-11(9)18-12(14)15/h1-6,12,16H,7H2
InChIKeyGRNBKOPUTNFCLB-UHFFFAOYSA-N
MW334.19 g/mol
LogP4.97
Rot. Bonds5

About N-[(3-bromofuran-2-yl)methyl]-2-(difluoromethylsulfanyl)aniline

N-[(3-bromofuran-2-yl)methyl]-2-(difluoromethylsulfanyl)aniline (PubChem CID 106885053) has the molecular formula C12H10BrF2NOS and a molecular weight of 334.19 g/mol. Its IUPAC name is N-[(3-bromofuran-2-yl)methyl]-2-(difluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-[(3-bromofuran-2-yl)methyl]-2-(difluoromethylsulfanyl)aniline
PubChem CID106885053
Molecular FormulaC12H10BrF2NOS
Molecular Weight334.19 g/mol
Exact Mass332.96
IUPAC NameN-[(3-bromofuran-2-yl)methyl]-2-(difluoromethylsulfanyl)aniline
SMILESFC(F)Sc1ccccc1NCc1occc1Br
InChIInChI=1S/C12H10BrF2NOS/c13-8-5-6-17-10(8)7-16-9-3-1-2-4-11(9)18-12(14)15/h1-6,12,16H,7H2
InChIKeyGRNBKOPUTNFCLB-UHFFFAOYSA-N
XLogP4.97
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromofuran-2-yl)methyl]-2-(difluoromethylsulfanyl)aniline?
The IUPAC name of N-[(3-bromofuran-2-yl)methyl]-2-(difluoromethylsulfanyl)aniline (CID 106885053) is N-[(3-bromofuran-2-yl)methyl]-2-(difluoromethylsulfanyl)aniline.
What is the SMILES notation for N-[(3-bromofuran-2-yl)methyl]-2-(difluoromethylsulfanyl)aniline?
The canonical SMILES for N-[(3-bromofuran-2-yl)methyl]-2-(difluoromethylsulfanyl)aniline is FC(F)Sc1ccccc1NCc1occc1Br.
What is the InChIKey of N-[(3-bromofuran-2-yl)methyl]-2-(difluoromethylsulfanyl)aniline?
The InChIKey is GRNBKOPUTNFCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF2NOS/c13-8-5-6-17-10(8)7-16-9-3-1-2-4-11(9)18-12(14)15/h1-6,12,16H,7H2.
What are the key properties of N-[(3-bromofuran-2-yl)methyl]-2-(difluoromethylsulfanyl)aniline?
N-[(3-bromofuran-2-yl)methyl]-2-(difluoromethylsulfanyl)aniline has a molecular weight of 334.19 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromofuran-2-yl)methyl]-2-(difluoromethylsulfanyl)aniline is sourced from PubChem (CID 106885053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).