4-bromo-N-ethyl-2-[1-(methylamino)ethyl]-N-(2,2,2-trifluoroethyl)aniline

C13H18BrF3N2 — CID 82968573

IUPAC4-bromo-N-ethyl-2-[1-(methylamino)ethyl]-N-(2,2,2-trifluoroethyl)aniline
SMILESCCN(CC(F)(F)F)c1ccc(Br)cc1C(C)NC
InChIInChI=1S/C13H18BrF3N2/c1-4-19(8-13(15,16)17)12-6-5-10(14)7-11(12)9(2)18-3/h5-7,9,18H,4,8H2,1-3H3
InChIKeySHTKHADCHXLGFO-UHFFFAOYSA-N
MW339.20 g/mol
LogP4.12
Rot. Bonds5

About 4-bromo-N-ethyl-2-[1-(methylamino)ethyl]-N-(2,2,2-trifluoroethyl)aniline

4-bromo-N-ethyl-2-[1-(methylamino)ethyl]-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 82968573) has the molecular formula C13H18BrF3N2 and a molecular weight of 339.20 g/mol. Its IUPAC name is 4-bromo-N-ethyl-2-[1-(methylamino)ethyl]-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-ethyl-2-[1-(methylamino)ethyl]-N-(2,2,2-trifluoroethyl)aniline
PubChem CID82968573
Molecular FormulaC13H18BrF3N2
Molecular Weight339.20 g/mol
Exact Mass338.06
IUPAC Name4-bromo-N-ethyl-2-[1-(methylamino)ethyl]-N-(2,2,2-trifluoroethyl)aniline
SMILESCCN(CC(F)(F)F)c1ccc(Br)cc1C(C)NC
InChIInChI=1S/C13H18BrF3N2/c1-4-19(8-13(15,16)17)12-6-5-10(14)7-11(12)9(2)18-3/h5-7,9,18H,4,8H2,1-3H3
InChIKeySHTKHADCHXLGFO-UHFFFAOYSA-N
XLogP4.12
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-[1-(methylamino)ethyl]-N-propyl-N-(2,2,2-trifluoroethyl)aniline
CID 82968783
3-[4-bromo-N-ethyl-2-[1-(methylamino)ethyl]anilino]propanenitrile
CID 82968144
4-bromo-N-ethyl-2-[1-(methylamino)ethyl]-N-(pyridin-2-ylmethyl)aniline
CID 82953898
2-(2-aminopropyl)-5-bromo-N-ethyl-N-(2,2,2-trifluoroethyl)aniline
CID 63795586
4-bromo-N-ethyl-2-[1-(ethylamino)ethyl]-N-(2-methylpropyl)aniline
CID 82972419
2-[2-(1-aminoethyl)-4-bromo-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 107480596
2-(aminomethyl)-5-bromo-N-ethyl-N-(2,2,2-trifluoroethyl)aniline
CID 55008972
2-(1-aminoethyl)-N-ethyl-4-fluoro-N-(2,2,2-trifluoroethyl)aniline
CID 55010761
2-[4-bromo-2-[1-(methylamino)ethyl]-N-propan-2-ylanilino]ethanol
CID 82968844
4-(1-aminoethyl)-2-bromo-N-ethyl-N-(2,2,2-trifluoroethyl)aniline
CID 62911180
4-bromo-N-methyl-2-[1-(methylamino)ethyl]-N-prop-2-enylaniline
CID 82968195
4-bromo-N-methyl-2-[1-(methylamino)ethyl]-N-phenylaniline
CID 82972017

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-ethyl-2-[1-(methylamino)ethyl]-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 4-bromo-N-ethyl-2-[1-(methylamino)ethyl]-N-(2,2,2-trifluoroethyl)aniline (CID 82968573) is 4-bromo-N-ethyl-2-[1-(methylamino)ethyl]-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 4-bromo-N-ethyl-2-[1-(methylamino)ethyl]-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 4-bromo-N-ethyl-2-[1-(methylamino)ethyl]-N-(2,2,2-trifluoroethyl)aniline is CCN(CC(F)(F)F)c1ccc(Br)cc1C(C)NC.
What is the InChIKey of 4-bromo-N-ethyl-2-[1-(methylamino)ethyl]-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is SHTKHADCHXLGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF3N2/c1-4-19(8-13(15,16)17)12-6-5-10(14)7-11(12)9(2)18-3/h5-7,9,18H,4,8H2,1-3H3.
What are the key properties of 4-bromo-N-ethyl-2-[1-(methylamino)ethyl]-N-(2,2,2-trifluoroethyl)aniline?
4-bromo-N-ethyl-2-[1-(methylamino)ethyl]-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 339.20 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-ethyl-2-[1-(methylamino)ethyl]-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 82968573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).