2-[2-(1-aminoethyl)-4-bromo-N-(2,2,2-trifluoroethyl)anilino]ethanol

C12H16BrF3N2O — CID 107480596

IUPAC2-[2-(1-aminoethyl)-4-bromo-N-(2,2,2-trifluoroethyl)anilino]ethanol
SMILESCC(N)c1cc(Br)ccc1N(CCO)CC(F)(F)F
InChIInChI=1S/C12H16BrF3N2O/c1-8(17)10-6-9(13)2-3-11(10)18(4-5-19)7-12(14,15)16/h2-3,6,8,19H,4-5,7,17H2,1H3
InChIKeyQDEFJDPZNPSXLW-UHFFFAOYSA-N
MW341.17 g/mol
LogP2.83
Rot. Bonds5

About 2-[2-(1-aminoethyl)-4-bromo-N-(2,2,2-trifluoroethyl)anilino]ethanol

2-[2-(1-aminoethyl)-4-bromo-N-(2,2,2-trifluoroethyl)anilino]ethanol (PubChem CID 107480596) has the molecular formula C12H16BrF3N2O and a molecular weight of 341.17 g/mol. Its IUPAC name is 2-[2-(1-aminoethyl)-4-bromo-N-(2,2,2-trifluoroethyl)anilino]ethanol.

Molecular Properties

Compound Name2-[2-(1-aminoethyl)-4-bromo-N-(2,2,2-trifluoroethyl)anilino]ethanol
PubChem CID107480596
Molecular FormulaC12H16BrF3N2O
Molecular Weight341.17 g/mol
Exact Mass340.04
IUPAC Name2-[2-(1-aminoethyl)-4-bromo-N-(2,2,2-trifluoroethyl)anilino]ethanol
SMILESCC(N)c1cc(Br)ccc1N(CCO)CC(F)(F)F
InChIInChI=1S/C12H16BrF3N2O/c1-8(17)10-6-9(13)2-3-11(10)18(4-5-19)7-12(14,15)16/h2-3,6,8,19H,4-5,7,17H2,1H3
InChIKeyQDEFJDPZNPSXLW-UHFFFAOYSA-N
XLogP2.83
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 107479611
2-(1-aminoethyl)-5-bromo-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 82971346
2-(1-aminoethyl)-5-bromo-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline
CID 82968921
2-(1-aminoethyl)-N-ethyl-4-fluoro-N-(2,2,2-trifluoroethyl)aniline
CID 55010761
4-bromo-N-ethyl-2-[1-(methylamino)ethyl]-N-(2,2,2-trifluoroethyl)aniline
CID 82968573
2-[[3-(1-aminoethyl)-2-pyridinyl]-(2,2,2-trifluoroethyl)amino]ethanol
CID 114056489
4-(1-aminoethyl)-2-bromo-N-ethyl-N-(2,2,2-trifluoroethyl)aniline
CID 62911180
3-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzaldehyde
CID 114062253
2-[4-(aminomethyl)-2-methyl-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 107481543
2-(1-hydroxyethyl)-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]phenol
CID 107481086
2-[4-bromo-N-ethyl-2-(trifluoromethyl)anilino]ethanol
CID 65483629
2-(1-aminoethyl)-4-bromo-N-methyl-N-(2-methylbutan-2-yl)aniline
CID 82968527

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-aminoethyl)-4-bromo-N-(2,2,2-trifluoroethyl)anilino]ethanol?
The IUPAC name of 2-[2-(1-aminoethyl)-4-bromo-N-(2,2,2-trifluoroethyl)anilino]ethanol (CID 107480596) is 2-[2-(1-aminoethyl)-4-bromo-N-(2,2,2-trifluoroethyl)anilino]ethanol.
What is the SMILES notation for 2-[2-(1-aminoethyl)-4-bromo-N-(2,2,2-trifluoroethyl)anilino]ethanol?
The canonical SMILES for 2-[2-(1-aminoethyl)-4-bromo-N-(2,2,2-trifluoroethyl)anilino]ethanol is CC(N)c1cc(Br)ccc1N(CCO)CC(F)(F)F.
What is the InChIKey of 2-[2-(1-aminoethyl)-4-bromo-N-(2,2,2-trifluoroethyl)anilino]ethanol?
The InChIKey is QDEFJDPZNPSXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF3N2O/c1-8(17)10-6-9(13)2-3-11(10)18(4-5-19)7-12(14,15)16/h2-3,6,8,19H,4-5,7,17H2,1H3.
What are the key properties of 2-[2-(1-aminoethyl)-4-bromo-N-(2,2,2-trifluoroethyl)anilino]ethanol?
2-[2-(1-aminoethyl)-4-bromo-N-(2,2,2-trifluoroethyl)anilino]ethanol has a molecular weight of 341.17 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-aminoethyl)-4-bromo-N-(2,2,2-trifluoroethyl)anilino]ethanol is sourced from PubChem (CID 107480596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).