2-[2-(2-methylpropoxy)ethoxy]-5-(trifluoromethyl)aniline

C13H18F3NO2 — CID 106446774

IUPAC2-[2-(2-methylpropoxy)ethoxy]-5-(trifluoromethyl)aniline
SMILESCC(C)COCCOc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C13H18F3NO2/c1-9(2)8-18-5-6-19-12-4-3-10(7-11(12)17)13(14,15)16/h3-4,7,9H,5-6,8,17H2,1-2H3
InChIKeyQKNPRYTYVXQHEQ-UHFFFAOYSA-N
MW277.29 g/mol
LogP3.34
Rot. Bonds6

About 2-[2-(2-methylpropoxy)ethoxy]-5-(trifluoromethyl)aniline

2-[2-(2-methylpropoxy)ethoxy]-5-(trifluoromethyl)aniline (PubChem CID 106446774) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 2-[2-(2-methylpropoxy)ethoxy]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[2-(2-methylpropoxy)ethoxy]-5-(trifluoromethyl)aniline
PubChem CID106446774
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name2-[2-(2-methylpropoxy)ethoxy]-5-(trifluoromethyl)aniline
SMILESCC(C)COCCOc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C13H18F3NO2/c1-9(2)8-18-5-6-19-12-4-3-10(7-11(12)17)13(14,15)16/h3-4,7,9H,5-6,8,17H2,1-2H3
InChIKeyQKNPRYTYVXQHEQ-UHFFFAOYSA-N
XLogP3.34
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-methylbutoxy)ethoxy]-5-(trifluoromethyl)aniline
CID 82008322
2-(2-methylpentoxy)-5-(trifluoromethyl)aniline
CID 45075240
3-amino-N-methyl-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonamide
CID 106446796
4-fluoro-2-[2-(2-methylpropoxy)ethoxy]aniline
CID 106446718
methyl 3-[2-amino-4-(trifluoromethyl)phenoxy]propanoate
CID 82007655
2-propan-2-yloxy-5-(trifluoromethyl)aniline;hydrochloride
CID 2894791
4-[2-(2-methylpropoxy)ethoxy]pyridin-3-amine
CID 106446734
3-amino-N-ethyl-4-[2-(2-methylpropoxy)ethoxy]benzamide
CID 106446783
4-[2-amino-4-(trifluoromethyl)phenoxy]-N-methylbutanamide
CID 82007494
1-methoxy-2-(2-methylpropoxy)-4-(trifluoromethyl)benzene
CID 163970226
5-fluoro-2-[2-(3-methylbutoxy)ethoxy]aniline
CID 62368345
2-[2-(2-methylpyrazol-3-yl)ethoxy]-5-(trifluoromethyl)aniline
CID 102999385

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpropoxy)ethoxy]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-[2-(2-methylpropoxy)ethoxy]-5-(trifluoromethyl)aniline (CID 106446774) is 2-[2-(2-methylpropoxy)ethoxy]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[2-(2-methylpropoxy)ethoxy]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-[2-(2-methylpropoxy)ethoxy]-5-(trifluoromethyl)aniline is CC(C)COCCOc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 2-[2-(2-methylpropoxy)ethoxy]-5-(trifluoromethyl)aniline?
The InChIKey is QKNPRYTYVXQHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-9(2)8-18-5-6-19-12-4-3-10(7-11(12)17)13(14,15)16/h3-4,7,9H,5-6,8,17H2,1-2H3.
What are the key properties of 2-[2-(2-methylpropoxy)ethoxy]-5-(trifluoromethyl)aniline?
2-[2-(2-methylpropoxy)ethoxy]-5-(trifluoromethyl)aniline has a molecular weight of 277.29 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpropoxy)ethoxy]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 106446774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).