2-[(5-bromofuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline

C12H9BrF3NOS — CID 43251165

IUPAC2-[(5-bromofuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1SCc1ccc(Br)o1
InChIInChI=1S/C12H9BrF3NOS/c13-11-4-2-8(18-11)6-19-10-3-1-7(5-9(10)17)12(14,15)16/h1-5H,6,17H2
InChIKeyNPRMXVUHVASUAO-UHFFFAOYSA-N
MW352.18 g/mol
LogP4.94
Rot. Bonds3

About 2-[(5-bromofuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline

2-[(5-bromofuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline (PubChem CID 43251165) has the molecular formula C12H9BrF3NOS and a molecular weight of 352.18 g/mol. Its IUPAC name is 2-[(5-bromofuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[(5-bromofuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
PubChem CID43251165
Molecular FormulaC12H9BrF3NOS
Molecular Weight352.18 g/mol
Exact Mass350.95
IUPAC Name2-[(5-bromofuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1SCc1ccc(Br)o1
InChIInChI=1S/C12H9BrF3NOS/c13-11-4-2-8(18-11)6-19-10-3-1-7(5-9(10)17)12(14,15)16/h1-5H,6,17H2
InChIKeyNPRMXVUHVASUAO-UHFFFAOYSA-N
XLogP4.94
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromofuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-[(5-bromofuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline (CID 43251165) is 2-[(5-bromofuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[(5-bromofuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-[(5-bromofuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1SCc1ccc(Br)o1.
What is the InChIKey of 2-[(5-bromofuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline?
The InChIKey is NPRMXVUHVASUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3NOS/c13-11-4-2-8(18-11)6-19-10-3-1-7(5-9(10)17)12(14,15)16/h1-5H,6,17H2.
What are the key properties of 2-[(5-bromofuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline?
2-[(5-bromofuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline has a molecular weight of 352.18 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromofuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 43251165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).