3-[3-(diethylamino)phenoxy]-5-(2,2,2-trifluoroethoxy)aniline

C18H21F3N2O2 — CID 43829222

IUPAC3-[3-(diethylamino)phenoxy]-5-(2,2,2-trifluoroethoxy)aniline
SMILESCCN(CC)c1cccc(Oc2cc(N)cc(OCC(F)(F)F)c2)c1
InChIInChI=1S/C18H21F3N2O2/c1-3-23(4-2)14-6-5-7-15(10-14)25-17-9-13(22)8-16(11-17)24-12-18(19,20)21/h5-11H,3-4,12,22H2,1-2H3
InChIKeyIVWBRICXZAASII-UHFFFAOYSA-N
MW354.37 g/mol
LogP4.85
Rot. Bonds7

About 3-[3-(diethylamino)phenoxy]-5-(2,2,2-trifluoroethoxy)aniline

3-[3-(diethylamino)phenoxy]-5-(2,2,2-trifluoroethoxy)aniline (PubChem CID 43829222) has the molecular formula C18H21F3N2O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is 3-[3-(diethylamino)phenoxy]-5-(2,2,2-trifluoroethoxy)aniline.

Molecular Properties

Compound Name3-[3-(diethylamino)phenoxy]-5-(2,2,2-trifluoroethoxy)aniline
PubChem CID43829222
Molecular FormulaC18H21F3N2O2
Molecular Weight354.37 g/mol
Exact Mass354.16
IUPAC Name3-[3-(diethylamino)phenoxy]-5-(2,2,2-trifluoroethoxy)aniline
SMILESCCN(CC)c1cccc(Oc2cc(N)cc(OCC(F)(F)F)c2)c1
InChIInChI=1S/C18H21F3N2O2/c1-3-23(4-2)14-6-5-7-15(10-14)25-17-9-13(22)8-16(11-17)24-12-18(19,20)21/h5-11H,3-4,12,22H2,1-2H3
InChIKeyIVWBRICXZAASII-UHFFFAOYSA-N
XLogP4.85
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(diethylamino)phenoxy]-5-(2,2,2-trifluoroethoxy)aniline?
The IUPAC name of 3-[3-(diethylamino)phenoxy]-5-(2,2,2-trifluoroethoxy)aniline (CID 43829222) is 3-[3-(diethylamino)phenoxy]-5-(2,2,2-trifluoroethoxy)aniline.
What is the SMILES notation for 3-[3-(diethylamino)phenoxy]-5-(2,2,2-trifluoroethoxy)aniline?
The canonical SMILES for 3-[3-(diethylamino)phenoxy]-5-(2,2,2-trifluoroethoxy)aniline is CCN(CC)c1cccc(Oc2cc(N)cc(OCC(F)(F)F)c2)c1.
What is the InChIKey of 3-[3-(diethylamino)phenoxy]-5-(2,2,2-trifluoroethoxy)aniline?
The InChIKey is IVWBRICXZAASII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O2/c1-3-23(4-2)14-6-5-7-15(10-14)25-17-9-13(22)8-16(11-17)24-12-18(19,20)21/h5-11H,3-4,12,22H2,1-2H3.
What are the key properties of 3-[3-(diethylamino)phenoxy]-5-(2,2,2-trifluoroethoxy)aniline?
3-[3-(diethylamino)phenoxy]-5-(2,2,2-trifluoroethoxy)aniline has a molecular weight of 354.37 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(diethylamino)phenoxy]-5-(2,2,2-trifluoroethoxy)aniline is sourced from PubChem (CID 43829222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).