5-bromo-N-ethyl-2-[(2-methoxyethylamino)methyl]-N-(2,2,2-trifluoroethyl)aniline

C14H20BrF3N2O — CID 63071301

IUPAC5-bromo-N-ethyl-2-[(2-methoxyethylamino)methyl]-N-(2,2,2-trifluoroethyl)aniline
SMILESCCN(CC(F)(F)F)c1cc(Br)ccc1CNCCOC
InChIInChI=1S/C14H20BrF3N2O/c1-3-20(10-14(16,17)18)13-8-12(15)5-4-11(13)9-19-6-7-21-2/h4-5,8,19H,3,6-7,9-10H2,1-2H3
InChIKeyXAXAGIHWUUWXFC-UHFFFAOYSA-N
MW369.23 g/mol
LogP3.57
Rot. Bonds8

About 5-bromo-N-ethyl-2-[(2-methoxyethylamino)methyl]-N-(2,2,2-trifluoroethyl)aniline

5-bromo-N-ethyl-2-[(2-methoxyethylamino)methyl]-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 63071301) has the molecular formula C14H20BrF3N2O and a molecular weight of 369.23 g/mol. Its IUPAC name is 5-bromo-N-ethyl-2-[(2-methoxyethylamino)methyl]-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name5-bromo-N-ethyl-2-[(2-methoxyethylamino)methyl]-N-(2,2,2-trifluoroethyl)aniline
PubChem CID63071301
Molecular FormulaC14H20BrF3N2O
Molecular Weight369.23 g/mol
Exact Mass368.07
IUPAC Name5-bromo-N-ethyl-2-[(2-methoxyethylamino)methyl]-N-(2,2,2-trifluoroethyl)aniline
SMILESCCN(CC(F)(F)F)c1cc(Br)ccc1CNCCOC
InChIInChI=1S/C14H20BrF3N2O/c1-3-20(10-14(16,17)18)13-8-12(15)5-4-11(13)9-19-6-7-21-2/h4-5,8,19H,3,6-7,9-10H2,1-2H3
InChIKeyXAXAGIHWUUWXFC-UHFFFAOYSA-N
XLogP3.57
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.23
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-ethyl-2-[(2-methoxyethylamino)methyl]-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 5-bromo-N-ethyl-2-[(2-methoxyethylamino)methyl]-N-(2,2,2-trifluoroethyl)aniline (CID 63071301) is 5-bromo-N-ethyl-2-[(2-methoxyethylamino)methyl]-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 5-bromo-N-ethyl-2-[(2-methoxyethylamino)methyl]-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 5-bromo-N-ethyl-2-[(2-methoxyethylamino)methyl]-N-(2,2,2-trifluoroethyl)aniline is CCN(CC(F)(F)F)c1cc(Br)ccc1CNCCOC.
What is the InChIKey of 5-bromo-N-ethyl-2-[(2-methoxyethylamino)methyl]-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is XAXAGIHWUUWXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrF3N2O/c1-3-20(10-14(16,17)18)13-8-12(15)5-4-11(13)9-19-6-7-21-2/h4-5,8,19H,3,6-7,9-10H2,1-2H3.
What are the key properties of 5-bromo-N-ethyl-2-[(2-methoxyethylamino)methyl]-N-(2,2,2-trifluoroethyl)aniline?
5-bromo-N-ethyl-2-[(2-methoxyethylamino)methyl]-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 369.23 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-ethyl-2-[(2-methoxyethylamino)methyl]-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 63071301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).