2-[2-(3-methylbutoxy)ethoxy]-5-(trifluoromethyl)aniline

C14H20F3NO2 — CID 82008322

IUPAC2-[2-(3-methylbutoxy)ethoxy]-5-(trifluoromethyl)aniline
SMILESCC(C)CCOCCOc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C14H20F3NO2/c1-10(2)5-6-19-7-8-20-13-4-3-11(9-12(13)18)14(15,16)17/h3-4,9-10H,5-8,18H2,1-2H3
InChIKeyQYUMGWNAOAKFOL-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.73
Rot. Bonds7

About 2-[2-(3-methylbutoxy)ethoxy]-5-(trifluoromethyl)aniline

2-[2-(3-methylbutoxy)ethoxy]-5-(trifluoromethyl)aniline (PubChem CID 82008322) has the molecular formula C14H20F3NO2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[2-(3-methylbutoxy)ethoxy]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[2-(3-methylbutoxy)ethoxy]-5-(trifluoromethyl)aniline
PubChem CID82008322
Molecular FormulaC14H20F3NO2
Molecular Weight291.31 g/mol
Exact Mass291.14
IUPAC Name2-[2-(3-methylbutoxy)ethoxy]-5-(trifluoromethyl)aniline
SMILESCC(C)CCOCCOc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C14H20F3NO2/c1-10(2)5-6-19-7-8-20-13-4-3-11(9-12(13)18)14(15,16)17/h3-4,9-10H,5-8,18H2,1-2H3
InChIKeyQYUMGWNAOAKFOL-UHFFFAOYSA-N
XLogP3.73
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.73
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-(2-methylpropoxy)ethoxy]-5-(trifluoromethyl)aniline
CID 106446774
5-fluoro-2-[2-(3-methylbutoxy)ethoxy]aniline
CID 62368345
2-(2-methylpentoxy)-5-(trifluoromethyl)aniline
CID 45075240
methyl 3-amino-4-[2-(3-methylbutoxy)ethoxy]benzoate
CID 61484298
4-[2-(3-methylbutoxy)ethoxy]naphthalen-1-amine
CID 63691515
methyl 3-[2-amino-4-(trifluoromethyl)phenoxy]propanoate
CID 82007655
2-propan-2-yloxy-5-(trifluoromethyl)aniline;hydrochloride
CID 2894791
5-bromo-2-(3-methylbutoxy)aniline
CID 26190377
5-iodo-2-(3-methylbutoxy)aniline
CID 66080957
5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]aniline
CID 65429422
4-[2-amino-4-(trifluoromethyl)phenoxy]-N-methylbutanamide
CID 82007494
5-ethyl-2-(3-methylbutoxy)aniline
CID 54853197

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylbutoxy)ethoxy]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-[2-(3-methylbutoxy)ethoxy]-5-(trifluoromethyl)aniline (CID 82008322) is 2-[2-(3-methylbutoxy)ethoxy]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[2-(3-methylbutoxy)ethoxy]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-[2-(3-methylbutoxy)ethoxy]-5-(trifluoromethyl)aniline is CC(C)CCOCCOc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 2-[2-(3-methylbutoxy)ethoxy]-5-(trifluoromethyl)aniline?
The InChIKey is QYUMGWNAOAKFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO2/c1-10(2)5-6-19-7-8-20-13-4-3-11(9-12(13)18)14(15,16)17/h3-4,9-10H,5-8,18H2,1-2H3.
What are the key properties of 2-[2-(3-methylbutoxy)ethoxy]-5-(trifluoromethyl)aniline?
2-[2-(3-methylbutoxy)ethoxy]-5-(trifluoromethyl)aniline has a molecular weight of 291.31 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylbutoxy)ethoxy]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 82008322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).