3-bromo-5-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]aniline

C10H11BrF3NOS — CID 116615714

IUPAC3-bromo-5-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
SMILESCOc1cc(Br)cc(NCCSC(F)(F)F)c1
InChIInChI=1S/C10H11BrF3NOS/c1-16-9-5-7(11)4-8(6-9)15-2-3-17-10(12,13)14/h4-6,15H,2-3H2,1H3
InChIKeyCEGINZKPUATYRA-UHFFFAOYSA-N
MW330.17 g/mol
LogP4.12
Rot. Bonds5

About 3-bromo-5-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]aniline

3-bromo-5-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]aniline (PubChem CID 116615714) has the molecular formula C10H11BrF3NOS and a molecular weight of 330.17 g/mol. Its IUPAC name is 3-bromo-5-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-5-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
PubChem CID116615714
Molecular FormulaC10H11BrF3NOS
Molecular Weight330.17 g/mol
Exact Mass328.97
IUPAC Name3-bromo-5-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
SMILESCOc1cc(Br)cc(NCCSC(F)(F)F)c1
InChIInChI=1S/C10H11BrF3NOS/c1-16-9-5-7(11)4-8(6-9)15-2-3-17-10(12,13)14/h4-6,15H,2-3H2,1H3
InChIKeyCEGINZKPUATYRA-UHFFFAOYSA-N
XLogP4.12
TPSA21.26 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 ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]aniline?
The IUPAC name of 3-bromo-5-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]aniline (CID 116615714) is 3-bromo-5-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]aniline.
What is the SMILES notation for 3-bromo-5-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]aniline?
The canonical SMILES for 3-bromo-5-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]aniline is COc1cc(Br)cc(NCCSC(F)(F)F)c1.
What is the InChIKey of 3-bromo-5-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]aniline?
The InChIKey is CEGINZKPUATYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3NOS/c1-16-9-5-7(11)4-8(6-9)15-2-3-17-10(12,13)14/h4-6,15H,2-3H2,1H3.
What are the key properties of 3-bromo-5-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]aniline?
3-bromo-5-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]aniline has a molecular weight of 330.17 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]aniline is sourced from PubChem (CID 116615714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).