5-bromo-N-(2-ethoxy-2-methylpropyl)-2-(trifluoromethyl)aniline

C13H17BrF3NO — CID 107286657

IUPAC5-bromo-N-(2-ethoxy-2-methylpropyl)-2-(trifluoromethyl)aniline
SMILESCCOC(C)(C)CNc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C13H17BrF3NO/c1-4-19-12(2,3)8-18-11-7-9(14)5-6-10(11)13(15,16)17/h5-7,18H,4,8H2,1-3H3
InChIKeyGUXXOWFUPMTQBK-UHFFFAOYSA-N
MW340.18 g/mol
LogP4.69
Rot. Bonds5

About 5-bromo-N-(2-ethoxy-2-methylpropyl)-2-(trifluoromethyl)aniline

5-bromo-N-(2-ethoxy-2-methylpropyl)-2-(trifluoromethyl)aniline (PubChem CID 107286657) has the molecular formula C13H17BrF3NO and a molecular weight of 340.18 g/mol. Its IUPAC name is 5-bromo-N-(2-ethoxy-2-methylpropyl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-bromo-N-(2-ethoxy-2-methylpropyl)-2-(trifluoromethyl)aniline
PubChem CID107286657
Molecular FormulaC13H17BrF3NO
Molecular Weight340.18 g/mol
Exact Mass339.04
IUPAC Name5-bromo-N-(2-ethoxy-2-methylpropyl)-2-(trifluoromethyl)aniline
SMILESCCOC(C)(C)CNc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C13H17BrF3NO/c1-4-19-12(2,3)8-18-11-7-9(14)5-6-10(11)13(15,16)17/h5-7,18H,4,8H2,1-3H3
InChIKeyGUXXOWFUPMTQBK-UHFFFAOYSA-N
XLogP4.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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

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Related Compounds

5-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 107285802
4-bromo-1-N-(2-ethoxy-2-methylpropyl)benzene-1,2-diamine
CID 114940519
5-bromo-N-(2-ethoxypropyl)-2-(trifluoromethyl)aniline
CID 107286561
5-bromo-N-butyl-2-(trifluoromethyl)aniline
CID 107285846
4-bromo-N-(2-ethoxy-2-methylpropyl)-2-(trifluoromethyl)benzamide
CID 105343037
4-[5-bromo-2-(trifluoromethyl)anilino]butan-1-ol
CID 107286675
1-[5-bromo-2-(trifluoromethyl)anilino]pentan-2-ol
CID 107286594
5-bromo-N-[(3-bromophenyl)methyl]-2-(trifluoromethyl)aniline
CID 107286070
5-bromo-2-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline
CID 107286470
2-[[5-bromo-2-(trifluoromethyl)anilino]methyl]phenol
CID 107286631
4-bromo-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)aniline
CID 59557088
2-[5-bromo-2-(trifluoromethyl)phenyl]-1,1-dimethylhydrazine
CID 107286484

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-ethoxy-2-methylpropyl)-2-(trifluoromethyl)aniline?
The IUPAC name of 5-bromo-N-(2-ethoxy-2-methylpropyl)-2-(trifluoromethyl)aniline (CID 107286657) is 5-bromo-N-(2-ethoxy-2-methylpropyl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 5-bromo-N-(2-ethoxy-2-methylpropyl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 5-bromo-N-(2-ethoxy-2-methylpropyl)-2-(trifluoromethyl)aniline is CCOC(C)(C)CNc1cc(Br)ccc1C(F)(F)F.
What is the InChIKey of 5-bromo-N-(2-ethoxy-2-methylpropyl)-2-(trifluoromethyl)aniline?
The InChIKey is GUXXOWFUPMTQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO/c1-4-19-12(2,3)8-18-11-7-9(14)5-6-10(11)13(15,16)17/h5-7,18H,4,8H2,1-3H3.
What are the key properties of 5-bromo-N-(2-ethoxy-2-methylpropyl)-2-(trifluoromethyl)aniline?
5-bromo-N-(2-ethoxy-2-methylpropyl)-2-(trifluoromethyl)aniline has a molecular weight of 340.18 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-ethoxy-2-methylpropyl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 107286657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).