HomeMCPWorkbenchSkills
HomeWorkbenchNotificationsMe
Huagongshe Open Program：[email protected]AI access: llms.txt · MCP GuidePrivacy Policy · Terms of Service · Supportv1.7.8
  1. Home
  2. /Compound

3-Bromo-2-ethynyl-5-(trifluoromethyl)benzenamine

HCID 57546030
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
C#Cc1c(N)cc(C(F)(F)F)cc1Br
InChIKey
DSPHJPRAYWVRPX-UHFFFAOYSA-N
Molecular formula
C9H5BrF3N
Average molar mass
264.04 g/mol

Names & identifiers

Preferred name
3-Bromo-2-ethynyl-5-(trifluoromethyl)benzenamine
IUPAC
3-bromo-2-ethynyl-5-(trifluoromethyl)aniline

Names & synonyms

3-Bromo-2-ethynyl-5-(trifluoromethyl)benzenamine1100215-58-4SCHEMBL2428352DB-2042503-bromo-2-ethynyl-5-(trifluoromethyl)aniline

Database identifiers

PubChem CID
57546030

Properties

Computed structural properties

XLogP
3.1
Topological polar surface area
26 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
1
Heavy atoms
14
Formal charge
0
Complexity
255

Related reactions

5 records
New reaction record
HRID 293131 reaction equation
HRID 293131As productTraining data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 913898 reaction equation
HRID 913898As productuspto-grants-2011_09
HRID 913899 reaction equation
HRID 913899As reactantuspto-grants-2011_09
HRID 931003 reaction equation
HRID 931003As productuspto-grants-2016_03
HRID 931004 reaction equation
HRID 931004As reactantuspto-grants-2016_03

Compound notes

Loading…

On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes