5-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline

C12H15BrF3N3 — CID 62969105

IUPAC5-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline
SMILESNc1cc(Br)ccc1N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H15BrF3N3/c13-9-1-2-11(10(17)7-9)19-5-3-18(4-6-19)8-12(14,15)16/h1-2,7H,3-6,8,17H2
InChIKeyUOWDRZRTMALGLR-UHFFFAOYSA-N
MW338.17 g/mol
LogP2.72
Rot. Bonds2

About 5-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline

5-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline (PubChem CID 62969105) has the molecular formula C12H15BrF3N3 and a molecular weight of 338.17 g/mol. Its IUPAC name is 5-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline.

Molecular Properties

Compound Name5-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline
PubChem CID62969105
Molecular FormulaC12H15BrF3N3
Molecular Weight338.17 g/mol
Exact Mass337.04
IUPAC Name5-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline
SMILESNc1cc(Br)ccc1N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H15BrF3N3/c13-9-1-2-11(10(17)7-9)19-5-3-18(4-6-19)8-12(14,15)16/h1-2,7H,3-6,8,17H2
InChIKeyUOWDRZRTMALGLR-UHFFFAOYSA-N
XLogP2.72
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline?
The IUPAC name of 5-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline (CID 62969105) is 5-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline.
What is the SMILES notation for 5-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline?
The canonical SMILES for 5-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline is Nc1cc(Br)ccc1N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 5-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline?
The InChIKey is UOWDRZRTMALGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3N3/c13-9-1-2-11(10(17)7-9)19-5-3-18(4-6-19)8-12(14,15)16/h1-2,7H,3-6,8,17H2.
What are the key properties of 5-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline?
5-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline has a molecular weight of 338.17 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline is sourced from PubChem (CID 62969105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).