4-[1-[3-(oxan-2-yloxy)phenyl]ethoxy]-2-(trifluoromethyl)aniline

C20H22F3NO3 — CID 89382576

IUPAC4-[1-[3-(oxan-2-yloxy)phenyl]ethoxy]-2-(trifluoromethyl)aniline
SMILESCC(Oc1ccc(N)c(C(F)(F)F)c1)c1cccc(OC2CCCCO2)c1
InChIInChI=1S/C20H22F3NO3/c1-13(26-16-8-9-18(24)17(12-16)20(21,22)23)14-5-4-6-15(11-14)27-19-7-2-3-10-25-19/h4-6,8-9,11-13,19H,2-3,7,10,24H2,1H3
InChIKeyDQEBPRBOXASANY-UHFFFAOYSA-N
MW381.39 g/mol
LogP5.33
Rot. Bonds5

About 4-[1-[3-(oxan-2-yloxy)phenyl]ethoxy]-2-(trifluoromethyl)aniline

4-[1-[3-(oxan-2-yloxy)phenyl]ethoxy]-2-(trifluoromethyl)aniline (PubChem CID 89382576) has the molecular formula C20H22F3NO3 and a molecular weight of 381.39 g/mol. Its IUPAC name is 4-[1-[3-(oxan-2-yloxy)phenyl]ethoxy]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[1-[3-(oxan-2-yloxy)phenyl]ethoxy]-2-(trifluoromethyl)aniline
PubChem CID89382576
Molecular FormulaC20H22F3NO3
Molecular Weight381.39 g/mol
Exact Mass381.16
IUPAC Name4-[1-[3-(oxan-2-yloxy)phenyl]ethoxy]-2-(trifluoromethyl)aniline
SMILESCC(Oc1ccc(N)c(C(F)(F)F)c1)c1cccc(OC2CCCCO2)c1
InChIInChI=1S/C20H22F3NO3/c1-13(26-16-8-9-18(24)17(12-16)20(21,22)23)14-5-4-6-15(11-14)27-19-7-2-3-10-25-19/h4-6,8-9,11-13,19H,2-3,7,10,24H2,1H3
InChIKeyDQEBPRBOXASANY-UHFFFAOYSA-N
XLogP5.33
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.39
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[1-[3-(oxan-2-yloxy)phenyl]ethoxy]-2-(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(oxan-2-yloxy)phenyl]ethoxy]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-[1-[3-(oxan-2-yloxy)phenyl]ethoxy]-2-(trifluoromethyl)aniline (CID 89382576) is 4-[1-[3-(oxan-2-yloxy)phenyl]ethoxy]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[1-[3-(oxan-2-yloxy)phenyl]ethoxy]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-[1-[3-(oxan-2-yloxy)phenyl]ethoxy]-2-(trifluoromethyl)aniline is CC(Oc1ccc(N)c(C(F)(F)F)c1)c1cccc(OC2CCCCO2)c1.
What is the InChIKey of 4-[1-[3-(oxan-2-yloxy)phenyl]ethoxy]-2-(trifluoromethyl)aniline?
The InChIKey is DQEBPRBOXASANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO3/c1-13(26-16-8-9-18(24)17(12-16)20(21,22)23)14-5-4-6-15(11-14)27-19-7-2-3-10-25-19/h4-6,8-9,11-13,19H,2-3,7,10,24H2,1H3.
What are the key properties of 4-[1-[3-(oxan-2-yloxy)phenyl]ethoxy]-2-(trifluoromethyl)aniline?
4-[1-[3-(oxan-2-yloxy)phenyl]ethoxy]-2-(trifluoromethyl)aniline has a molecular weight of 381.39 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(oxan-2-yloxy)phenyl]ethoxy]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 89382576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).