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

C10H11BrF3NOS — CID 116615477

IUPAC5-bromo-2-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
SMILESCOc1ccc(Br)cc1NCCSC(F)(F)F
InChIInChI=1S/C10H11BrF3NOS/c1-16-9-3-2-7(11)6-8(9)15-4-5-17-10(12,13)14/h2-3,6,15H,4-5H2,1H3
InChIKeyIIZYAALSGIQFSL-UHFFFAOYSA-N
MW330.17 g/mol
LogP4.12
Rot. Bonds5

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

5-bromo-2-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]aniline (PubChem CID 116615477) has the molecular formula C10H11BrF3NOS and a molecular weight of 330.17 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]aniline.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
PubChem CID116615477
Molecular FormulaC10H11BrF3NOS
Molecular Weight330.17 g/mol
Exact Mass328.97
IUPAC Name5-bromo-2-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
SMILESCOc1ccc(Br)cc1NCCSC(F)(F)F
InChIInChI=1S/C10H11BrF3NOS/c1-16-9-3-2-7(11)6-8(9)15-4-5-17-10(12,13)14/h2-3,6,15H,4-5H2,1H3
InChIKeyIIZYAALSGIQFSL-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'}

Analyze 5-bromo-2-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-methoxy-N-(3,3,3-trifluoropropyl)aniline
CID 64554999
N'-(5-bromo-2-methoxyphenyl)-N-methylmethanediamine
CID 115226503
2-methoxy-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine
CID 114187380
5-bromo-N-(2,2-dimethoxyethyl)-2-methoxyaniline
CID 63697779
N-(5-bromo-2-methoxyphenyl)-2-fluoro-2-methylpropanamide
CID 143251250
ethyl 3-(5-bromo-2-methoxyanilino)propanoate
CID 54968019
N-[(5-bromo-2-propoxyphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 106427185
5-bromo-2-methoxy-N-(3-methylbut-2-enyl)aniline
CID 107899816
6-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-benzothiazol-2-amine
CID 114188125
1-(3,4-dimethoxyphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine
CID 103778096
5-bromo-2-methoxy-N-[(2,4,6-trimethylphenyl)methyl]aniline
CID 63456234
4-bromo-2-(2-fluoropropan-2-yl)-1-methoxybenzene
CID 84706055

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]aniline?
The IUPAC name of 5-bromo-2-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]aniline (CID 116615477) is 5-bromo-2-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]aniline.
What is the SMILES notation for 5-bromo-2-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]aniline?
The canonical SMILES for 5-bromo-2-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]aniline is COc1ccc(Br)cc1NCCSC(F)(F)F.
What is the InChIKey of 5-bromo-2-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]aniline?
The InChIKey is IIZYAALSGIQFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3NOS/c1-16-9-3-2-7(11)6-8(9)15-4-5-17-10(12,13)14/h2-3,6,15H,4-5H2,1H3.
What are the key properties of 5-bromo-2-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]aniline?
5-bromo-2-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 5-bromo-2-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]aniline is sourced from PubChem (CID 116615477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).