4-(1-aminoethyl)-2-bromo-N-ethyl-N-(2,2,2-trifluoroethyl)aniline

C12H16BrF3N2 — CID 62911180

IUPAC4-(1-aminoethyl)-2-bromo-N-ethyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCCN(CC(F)(F)F)c1ccc(C(C)N)cc1Br
InChIInChI=1S/C12H16BrF3N2/c1-3-18(7-12(14,15)16)11-5-4-9(8(2)17)6-10(11)13/h4-6,8H,3,7,17H2,1-2H3
InChIKeyGDOMRZPDHHEOQM-UHFFFAOYSA-N
MW325.17 g/mol
LogP3.86
Rot. Bonds4

About 4-(1-aminoethyl)-2-bromo-N-ethyl-N-(2,2,2-trifluoroethyl)aniline

4-(1-aminoethyl)-2-bromo-N-ethyl-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 62911180) has the molecular formula C12H16BrF3N2 and a molecular weight of 325.17 g/mol. Its IUPAC name is 4-(1-aminoethyl)-2-bromo-N-ethyl-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name4-(1-aminoethyl)-2-bromo-N-ethyl-N-(2,2,2-trifluoroethyl)aniline
PubChem CID62911180
Molecular FormulaC12H16BrF3N2
Molecular Weight325.17 g/mol
Exact Mass324.04
IUPAC Name4-(1-aminoethyl)-2-bromo-N-ethyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCCN(CC(F)(F)F)c1ccc(C(C)N)cc1Br
InChIInChI=1S/C12H16BrF3N2/c1-3-18(7-12(14,15)16)11-5-4-9(8(2)17)6-10(11)13/h4-6,8H,3,7,17H2,1-2H3
InChIKeyGDOMRZPDHHEOQM-UHFFFAOYSA-N
XLogP3.86
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(1-aminoethyl)-2-bromo-N-ethyl-N-(2,2,2-trifluoroethyl)aniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminoethyl)-2-bromo-N-ethyl-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 4-(1-aminoethyl)-2-bromo-N-ethyl-N-(2,2,2-trifluoroethyl)aniline (CID 62911180) is 4-(1-aminoethyl)-2-bromo-N-ethyl-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 4-(1-aminoethyl)-2-bromo-N-ethyl-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 4-(1-aminoethyl)-2-bromo-N-ethyl-N-(2,2,2-trifluoroethyl)aniline is CCN(CC(F)(F)F)c1ccc(C(C)N)cc1Br.
What is the InChIKey of 4-(1-aminoethyl)-2-bromo-N-ethyl-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is GDOMRZPDHHEOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF3N2/c1-3-18(7-12(14,15)16)11-5-4-9(8(2)17)6-10(11)13/h4-6,8H,3,7,17H2,1-2H3.
What are the key properties of 4-(1-aminoethyl)-2-bromo-N-ethyl-N-(2,2,2-trifluoroethyl)aniline?
4-(1-aminoethyl)-2-bromo-N-ethyl-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 325.17 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminoethyl)-2-bromo-N-ethyl-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 62911180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).