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

C10H11BrF3NOS — CID 82841567

IUPAC3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline
SMILESNc1ccc(SCCOCC(F)(F)F)c(Br)c1
InChIInChI=1S/C10H11BrF3NOS/c11-8-5-7(15)1-2-9(8)17-4-3-16-6-10(12,13)14/h1-2,5H,3-4,6,15H2
InChIKeyBNMJBBILIDXJGA-UHFFFAOYSA-N
MW330.17 g/mol
LogP3.70
Rot. Bonds5

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

3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline (PubChem CID 82841567) has the molecular formula C10H11BrF3NOS and a molecular weight of 330.17 g/mol. Its IUPAC name is 3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline
PubChem CID82841567
Molecular FormulaC10H11BrF3NOS
Molecular Weight330.17 g/mol
Exact Mass328.97
IUPAC Name3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline
SMILESNc1ccc(SCCOCC(F)(F)F)c(Br)c1
InChIInChI=1S/C10H11BrF3NOS/c11-8-5-7(15)1-2-9(8)17-4-3-16-6-10(12,13)14/h1-2,5H,3-4,6,15H2
InChIKeyBNMJBBILIDXJGA-UHFFFAOYSA-N
XLogP3.70
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 53.70
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-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline?
The IUPAC name of 3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline (CID 82841567) is 3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline.
What is the SMILES notation for 3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline?
The canonical SMILES for 3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline is Nc1ccc(SCCOCC(F)(F)F)c(Br)c1.
What is the InChIKey of 3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline?
The InChIKey is BNMJBBILIDXJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3NOS/c11-8-5-7(15)1-2-9(8)17-4-3-16-6-10(12,13)14/h1-2,5H,3-4,6,15H2.
What are the key properties of 3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline?
3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline has a molecular weight of 330.17 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline is sourced from PubChem (CID 82841567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).