3-(aminomethyl)-6-bromo-2-(trifluoromethyl)aniline

C8H8BrF3N2 — CID 130775202

IUPAC3-(aminomethyl)-6-bromo-2-(trifluoromethyl)aniline
SMILESNCc1ccc(Br)c(N)c1C(F)(F)F
InChIInChI=1S/C8H8BrF3N2/c9-5-2-1-4(3-13)6(7(5)14)8(10,11)12/h1-2H,3,13-14H2
InChIKeyDIAYZARKDFXIPJ-UHFFFAOYSA-N
MW269.06 g/mol
LogP2.51
Rot. Bonds1

About 3-(aminomethyl)-6-bromo-2-(trifluoromethyl)aniline

3-(aminomethyl)-6-bromo-2-(trifluoromethyl)aniline (PubChem CID 130775202) has the molecular formula C8H8BrF3N2 and a molecular weight of 269.06 g/mol. Its IUPAC name is 3-(aminomethyl)-6-bromo-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-(aminomethyl)-6-bromo-2-(trifluoromethyl)aniline
PubChem CID130775202
Molecular FormulaC8H8BrF3N2
Molecular Weight269.06 g/mol
Exact Mass267.98
IUPAC Name3-(aminomethyl)-6-bromo-2-(trifluoromethyl)aniline
SMILESNCc1ccc(Br)c(N)c1C(F)(F)F
InChIInChI=1S/C8H8BrF3N2/c9-5-2-1-4(3-13)6(7(5)14)8(10,11)12/h1-2H,3,13-14H2
InChIKeyDIAYZARKDFXIPJ-UHFFFAOYSA-N
XLogP2.51
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.06
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-6-bromo-2-(trifluoromethyl)aniline?
The IUPAC name of 3-(aminomethyl)-6-bromo-2-(trifluoromethyl)aniline (CID 130775202) is 3-(aminomethyl)-6-bromo-2-(trifluoromethyl)aniline.
What is the SMILES notation for 3-(aminomethyl)-6-bromo-2-(trifluoromethyl)aniline?
The canonical SMILES for 3-(aminomethyl)-6-bromo-2-(trifluoromethyl)aniline is NCc1ccc(Br)c(N)c1C(F)(F)F.
What is the InChIKey of 3-(aminomethyl)-6-bromo-2-(trifluoromethyl)aniline?
The InChIKey is DIAYZARKDFXIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3N2/c9-5-2-1-4(3-13)6(7(5)14)8(10,11)12/h1-2H,3,13-14H2.
What are the key properties of 3-(aminomethyl)-6-bromo-2-(trifluoromethyl)aniline?
3-(aminomethyl)-6-bromo-2-(trifluoromethyl)aniline has a molecular weight of 269.06 g/mol, XLogP of 2.51, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-6-bromo-2-(trifluoromethyl)aniline is sourced from PubChem (CID 130775202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).