4-bromo-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline

C9H8BrClF3NS — CID 107620057

IUPAC4-bromo-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
SMILESFC(F)(F)SCCNc1ccc(Br)c(Cl)c1
InChIInChI=1S/C9H8BrClF3NS/c10-7-2-1-6(5-8(7)11)15-3-4-16-9(12,13)14/h1-2,5,15H,3-4H2
InChIKeyVRJCPWFRYZDRKK-UHFFFAOYSA-N
MW334.59 g/mol
LogP4.77
Rot. Bonds4

About 4-bromo-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline

4-bromo-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline (PubChem CID 107620057) has the molecular formula C9H8BrClF3NS and a molecular weight of 334.59 g/mol. Its IUPAC name is 4-bromo-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline.

Molecular Properties

Compound Name4-bromo-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
PubChem CID107620057
Molecular FormulaC9H8BrClF3NS
Molecular Weight334.59 g/mol
Exact Mass332.92
IUPAC Name4-bromo-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
SMILESFC(F)(F)SCCNc1ccc(Br)c(Cl)c1
InChIInChI=1S/C9H8BrClF3NS/c10-7-2-1-6(5-8(7)11)15-3-4-16-9(12,13)14/h1-2,5,15H,3-4H2
InChIKeyVRJCPWFRYZDRKK-UHFFFAOYSA-N
XLogP4.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.59
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]naphthalen-2-amine
CID 116615684
4-bromo-3-chloro-N-(2-methoxyethyl)aniline
CID 107619929
2-(trifluoromethyl)-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine
CID 106426395
4-N-[2-(trifluoromethylsulfanyl)ethyl]pyridine-2,4-diamine
CID 106433901
4-bromo-3-chloro-N-(2-propan-2-ylsulfonylethyl)aniline
CID 107619790
3-bromo-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106432524
1-[2-amino-5-[2-(trifluoromethylsulfanyl)ethylamino]phenyl]ethanone
CID 114187363
4-bromo-3-chloro-N-(2-methylpropyl)aniline
CID 83326794
4-bromo-3-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]aniline
CID 107619278
2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyridin-4-amine
CID 103512470
2-N-(4-bromo-3-chlorophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine
CID 107619631
3,5-dichloro-2-N-methyl-6-N-[2-(trifluoromethylsulfanyl)ethyl]pyridine-2,6-diamine
CID 114188400

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline?
The IUPAC name of 4-bromo-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline (CID 107620057) is 4-bromo-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline.
What is the SMILES notation for 4-bromo-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline?
The canonical SMILES for 4-bromo-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline is FC(F)(F)SCCNc1ccc(Br)c(Cl)c1.
What is the InChIKey of 4-bromo-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline?
The InChIKey is VRJCPWFRYZDRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClF3NS/c10-7-2-1-6(5-8(7)11)15-3-4-16-9(12,13)14/h1-2,5,15H,3-4H2.
What are the key properties of 4-bromo-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline?
4-bromo-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline has a molecular weight of 334.59 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline is sourced from PubChem (CID 107620057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).