3,5-bis(2,2,2-trifluoroethoxy)aniline

C10H9F6NO2 — CID 625760

IUPAC3,5-bis(2,2,2-trifluoroethoxy)aniline
SMILESNc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1
InChIInChI=1S/C10H9F6NO2/c11-9(12,13)4-18-7-1-6(17)2-8(3-7)19-5-10(14,15)16/h1-3H,4-5,17H2
InChIKeyOSOJQURMIYYFAY-UHFFFAOYSA-N
MW289.18 g/mol
LogP3.15
Rot. Bonds4

About 3,5-bis(2,2,2-trifluoroethoxy)aniline

3,5-bis(2,2,2-trifluoroethoxy)aniline (PubChem CID 625760) has the molecular formula C10H9F6NO2 and a molecular weight of 289.18 g/mol. Its IUPAC name is 3,5-bis(2,2,2-trifluoroethoxy)aniline.

Molecular Properties

Compound Name3,5-bis(2,2,2-trifluoroethoxy)aniline
PubChem CID625760
Molecular FormulaC10H9F6NO2
Molecular Weight289.18 g/mol
Exact Mass289.05
IUPAC Name3,5-bis(2,2,2-trifluoroethoxy)aniline
SMILESNc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1
InChIInChI=1S/C10H9F6NO2/c11-9(12,13)4-18-7-1-6(17)2-8(3-7)19-5-10(14,15)16/h1-3H,4-5,17H2
InChIKeyOSOJQURMIYYFAY-UHFFFAOYSA-N
XLogP3.15
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.18
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(2,2,2-trifluoroethoxy)aniline?
The IUPAC name of 3,5-bis(2,2,2-trifluoroethoxy)aniline (CID 625760) is 3,5-bis(2,2,2-trifluoroethoxy)aniline.
What is the SMILES notation for 3,5-bis(2,2,2-trifluoroethoxy)aniline?
The canonical SMILES for 3,5-bis(2,2,2-trifluoroethoxy)aniline is Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1.
What is the InChIKey of 3,5-bis(2,2,2-trifluoroethoxy)aniline?
The InChIKey is OSOJQURMIYYFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F6NO2/c11-9(12,13)4-18-7-1-6(17)2-8(3-7)19-5-10(14,15)16/h1-3H,4-5,17H2.
What are the key properties of 3,5-bis(2,2,2-trifluoroethoxy)aniline?
3,5-bis(2,2,2-trifluoroethoxy)aniline has a molecular weight of 289.18 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(2,2,2-trifluoroethoxy)aniline is sourced from PubChem (CID 625760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).