3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)aniline

C13H17F3N2O — CID 67315928

IUPAC3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)aniline
SMILESCN1CCC(Oc2cc(N)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H17F3N2O/c1-18-4-2-11(3-5-18)19-12-7-9(13(14,15)16)6-10(17)8-12/h6-8,11H,2-5,17H2,1H3
InChIKeyQGTLAVDLEJHEKR-UHFFFAOYSA-N
MW274.29 g/mol
LogP2.76
Rot. Bonds2

About 3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)aniline

3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)aniline (PubChem CID 67315928) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)aniline
PubChem CID67315928
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)aniline
SMILESCN1CCC(Oc2cc(N)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H17F3N2O/c1-18-4-2-11(3-5-18)19-12-7-9(13(14,15)16)6-10(17)8-12/h6-8,11H,2-5,17H2,1H3
InChIKeyQGTLAVDLEJHEKR-UHFFFAOYSA-N
XLogP2.76
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.76
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-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)aniline?
The IUPAC name of 3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)aniline (CID 67315928) is 3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)aniline is CN1CCC(Oc2cc(N)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)aniline?
The InChIKey is QGTLAVDLEJHEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-18-4-2-11(3-5-18)19-12-7-9(13(14,15)16)6-10(17)8-12/h6-8,11H,2-5,17H2,1H3.
What are the key properties of 3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)aniline?
3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)aniline has a molecular weight of 274.29 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)aniline is sourced from PubChem (CID 67315928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).