3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)aniline

C12H17F3N2O — CID 58366896

IUPAC3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)aniline
SMILESCN(C)CCCOc1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C12H17F3N2O/c1-17(2)4-3-5-18-11-7-9(12(13,14)15)6-10(16)8-11/h6-8H,3-5,16H2,1-2H3
InChIKeyPSDXBMJQDXYCGG-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.62
Rot. Bonds5

About 3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)aniline

3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)aniline (PubChem CID 58366896) has the molecular formula C12H17F3N2O and a molecular weight of 262.27 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)aniline
PubChem CID58366896
Molecular FormulaC12H17F3N2O
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC Name3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)aniline
SMILESCN(C)CCCOc1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C12H17F3N2O/c1-17(2)4-3-5-18-11-7-9(12(13,14)15)6-10(16)8-11/h6-8H,3-5,16H2,1-2H3
InChIKeyPSDXBMJQDXYCGG-UHFFFAOYSA-N
XLogP2.62
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.62
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)aniline?
The IUPAC name of 3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)aniline (CID 58366896) is 3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)aniline is CN(C)CCCOc1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)aniline?
The InChIKey is PSDXBMJQDXYCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O/c1-17(2)4-3-5-18-11-7-9(12(13,14)15)6-10(16)8-11/h6-8H,3-5,16H2,1-2H3.
What are the key properties of 3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)aniline?
3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)aniline has a molecular weight of 262.27 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 58366896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).