N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethoxy)aniline

C16H23F3N2O — CID 59726238

IUPACN-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESCCN(CC1CCN(C)CC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H23F3N2O/c1-3-21(12-13-8-10-20(2)11-9-13)14-4-6-15(7-5-14)22-16(17,18)19/h4-7,13H,3,8-12H2,1-2H3
InChIKeyVHRFHNBFEXTDQY-UHFFFAOYSA-N
MW316.37 g/mol
LogP3.75
Rot. Bonds5

About N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethoxy)aniline

N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethoxy)aniline (PubChem CID 59726238) has the molecular formula C16H23F3N2O and a molecular weight of 316.37 g/mol. Its IUPAC name is N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethoxy)aniline
PubChem CID59726238
Molecular FormulaC16H23F3N2O
Molecular Weight316.37 g/mol
Exact Mass316.18
IUPAC NameN-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESCCN(CC1CCN(C)CC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H23F3N2O/c1-3-21(12-13-8-10-20(2)11-9-13)14-4-6-15(7-5-14)22-16(17,18)19/h4-7,13H,3,8-12H2,1-2H3
InChIKeyVHRFHNBFEXTDQY-UHFFFAOYSA-N
XLogP3.75
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethoxy)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 N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethoxy)aniline (CID 59726238) is N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethoxy)aniline is CCN(CC1CCN(C)CC1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethoxy)aniline?
The InChIKey is VHRFHNBFEXTDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O/c1-3-21(12-13-8-10-20(2)11-9-13)14-4-6-15(7-5-14)22-16(17,18)19/h4-7,13H,3,8-12H2,1-2H3.
What are the key properties of N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethoxy)aniline?
N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethoxy)aniline has a molecular weight of 316.37 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 59726238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).