3-bromo-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline

C11H13BrF3NOS — CID 82840948

IUPAC3-bromo-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline
SMILESNc1ccc(SCCCOCC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H13BrF3NOS/c12-9-6-8(16)2-3-10(9)18-5-1-4-17-7-11(13,14)15/h2-3,6H,1,4-5,7,16H2
InChIKeyQBDWOVMWGAAFFD-UHFFFAOYSA-N
MW344.20 g/mol
LogP4.09
Rot. Bonds6

About 3-bromo-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline

3-bromo-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline (PubChem CID 82840948) has the molecular formula C11H13BrF3NOS and a molecular weight of 344.20 g/mol. Its IUPAC name is 3-bromo-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline
PubChem CID82840948
Molecular FormulaC11H13BrF3NOS
Molecular Weight344.20 g/mol
Exact Mass342.99
IUPAC Name3-bromo-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline
SMILESNc1ccc(SCCCOCC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H13BrF3NOS/c12-9-6-8(16)2-3-10(9)18-5-1-4-17-7-11(13,14)15/h2-3,6H,1,4-5,7,16H2
InChIKeyQBDWOVMWGAAFFD-UHFFFAOYSA-N
XLogP4.09
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline?
The IUPAC name of 3-bromo-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline (CID 82840948) is 3-bromo-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline.
What is the SMILES notation for 3-bromo-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline?
The canonical SMILES for 3-bromo-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline is Nc1ccc(SCCCOCC(F)(F)F)c(Br)c1.
What is the InChIKey of 3-bromo-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline?
The InChIKey is QBDWOVMWGAAFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NOS/c12-9-6-8(16)2-3-10(9)18-5-1-4-17-7-11(13,14)15/h2-3,6H,1,4-5,7,16H2.
What are the key properties of 3-bromo-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline?
3-bromo-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline has a molecular weight of 344.20 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline is sourced from PubChem (CID 82840948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).