4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-(trifluoromethyl)aniline

C13H17BrF3NO — CID 112588802

IUPAC4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-(trifluoromethyl)aniline
SMILESCC(C)(C)OCCNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H17BrF3NO/c1-12(2,3)19-7-6-18-11-5-4-9(14)8-10(11)13(15,16)17/h4-5,8,18H,6-7H2,1-3H3
InChIKeyZSYABIXWHICCCJ-UHFFFAOYSA-N
MW340.18 g/mol
LogP4.69
Rot. Bonds4

About 4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-(trifluoromethyl)aniline

4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-(trifluoromethyl)aniline (PubChem CID 112588802) has the molecular formula C13H17BrF3NO and a molecular weight of 340.18 g/mol. Its IUPAC name is 4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-(trifluoromethyl)aniline
PubChem CID112588802
Molecular FormulaC13H17BrF3NO
Molecular Weight340.18 g/mol
Exact Mass339.04
IUPAC Name4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-(trifluoromethyl)aniline
SMILESCC(C)(C)OCCNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H17BrF3NO/c1-12(2,3)19-7-6-18-11-5-4-9(14)8-10(11)13(15,16)17/h4-5,8,18H,6-7H2,1-3H3
InChIKeyZSYABIXWHICCCJ-UHFFFAOYSA-N
XLogP4.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-(trifluoromethyl)aniline with MolForge

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

Launch Full Analysis

Related Compounds

4-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 60792864
N-[4-bromo-2-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine
CID 54918575
4-bromo-N-(2-cyclohexyloxyethyl)-2-(trifluoromethyl)aniline
CID 65484392
2-[4-bromo-2-(trifluoromethyl)anilino]-N-(2-methoxyethyl)acetamide
CID 61487652
4-[4-bromo-2-(trifluoromethyl)anilino]-1-methoxybutan-2-ol
CID 103875738
4-bromo-N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)aniline
CID 115513559
N'-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethylpropane-1,3-diamine
CID 65483236
4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-(trifluoromethyl)aniline
CID 112589166
4-bromo-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)aniline
CID 59557088
4-bromo-N-(2-tert-butylsulfonylethyl)-2-(trifluoromethyl)aniline
CID 106723263
1-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropan-2-ol
CID 60886097
ethyl 3-[4-bromo-2-(trifluoromethyl)anilino]propanoate
CID 60792217

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-(trifluoromethyl)aniline (CID 112588802) is 4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-(trifluoromethyl)aniline is CC(C)(C)OCCNc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-(trifluoromethyl)aniline?
The InChIKey is ZSYABIXWHICCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO/c1-12(2,3)19-7-6-18-11-5-4-9(14)8-10(11)13(15,16)17/h4-5,8,18H,6-7H2,1-3H3.
What are the key properties of 4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-(trifluoromethyl)aniline?
4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-(trifluoromethyl)aniline has a molecular weight of 340.18 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 112588802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).