4-[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]aniline

C13H17F3N2O — CID 166062355

IUPAC4-[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]aniline
SMILESCOC1(C(F)(F)F)CCN(c2ccc(N)cc2)CC1
InChIInChI=1S/C13H17F3N2O/c1-19-12(13(14,15)16)6-8-18(9-7-12)11-4-2-10(17)3-5-11/h2-5H,6-9,17H2,1H3
InChIKeyLCFYOTYJVHUTGU-UHFFFAOYSA-N
MW274.29 g/mol
LogP2.82
Rot. Bonds2

About 4-[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]aniline

4-[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]aniline (PubChem CID 166062355) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 4-[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]aniline.

Molecular Properties

Compound Name4-[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]aniline
PubChem CID166062355
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name4-[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]aniline
SMILESCOC1(C(F)(F)F)CCN(c2ccc(N)cc2)CC1
InChIInChI=1S/C13H17F3N2O/c1-19-12(13(14,15)16)6-8-18(9-7-12)11-4-2-10(17)3-5-11/h2-5H,6-9,17H2,1H3
InChIKeyLCFYOTYJVHUTGU-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]aniline?
The IUPAC name of 4-[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]aniline (CID 166062355) is 4-[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]aniline.
What is the SMILES notation for 4-[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]aniline?
The canonical SMILES for 4-[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]aniline is COC1(C(F)(F)F)CCN(c2ccc(N)cc2)CC1.
What is the InChIKey of 4-[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]aniline?
The InChIKey is LCFYOTYJVHUTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-19-12(13(14,15)16)6-8-18(9-7-12)11-4-2-10(17)3-5-11/h2-5H,6-9,17H2,1H3.
What are the key properties of 4-[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]aniline?
4-[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]aniline has a molecular weight of 274.29 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]aniline is sourced from PubChem (CID 166062355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).