4-[1-(4,4,4-trifluorobutoxy)ethyl]aniline

C12H16F3NO — CID 82789714

IUPAC4-[1-(4,4,4-trifluorobutoxy)ethyl]aniline
SMILESCC(OCCCC(F)(F)F)c1ccc(N)cc1
InChIInChI=1S/C12H16F3NO/c1-9(10-3-5-11(16)6-4-10)17-8-2-7-12(13,14)15/h3-6,9H,2,7-8,16H2,1H3
InChIKeyXLCWKQJAAWVBHS-UHFFFAOYSA-N
MW247.26 g/mol
LogP3.69
Rot. Bonds5

About 4-[1-(4,4,4-trifluorobutoxy)ethyl]aniline

4-[1-(4,4,4-trifluorobutoxy)ethyl]aniline (PubChem CID 82789714) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is 4-[1-(4,4,4-trifluorobutoxy)ethyl]aniline.

Molecular Properties

Compound Name4-[1-(4,4,4-trifluorobutoxy)ethyl]aniline
PubChem CID82789714
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name4-[1-(4,4,4-trifluorobutoxy)ethyl]aniline
SMILESCC(OCCCC(F)(F)F)c1ccc(N)cc1
InChIInChI=1S/C12H16F3NO/c1-9(10-3-5-11(16)6-4-10)17-8-2-7-12(13,14)15/h3-6,9H,2,7-8,16H2,1H3
InChIKeyXLCWKQJAAWVBHS-UHFFFAOYSA-N
XLogP3.69
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4,4,4-trifluorobutoxy)ethyl]aniline?
The IUPAC name of 4-[1-(4,4,4-trifluorobutoxy)ethyl]aniline (CID 82789714) is 4-[1-(4,4,4-trifluorobutoxy)ethyl]aniline.
What is the SMILES notation for 4-[1-(4,4,4-trifluorobutoxy)ethyl]aniline?
The canonical SMILES for 4-[1-(4,4,4-trifluorobutoxy)ethyl]aniline is CC(OCCCC(F)(F)F)c1ccc(N)cc1.
What is the InChIKey of 4-[1-(4,4,4-trifluorobutoxy)ethyl]aniline?
The InChIKey is XLCWKQJAAWVBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-9(10-3-5-11(16)6-4-10)17-8-2-7-12(13,14)15/h3-6,9H,2,7-8,16H2,1H3.
What are the key properties of 4-[1-(4,4,4-trifluorobutoxy)ethyl]aniline?
4-[1-(4,4,4-trifluorobutoxy)ethyl]aniline has a molecular weight of 247.26 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4,4,4-trifluorobutoxy)ethyl]aniline is sourced from PubChem (CID 82789714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).