3-(4-phenylmethoxypiperidin-1-yl)-5-(trifluoromethyl)aniline

C19H21F3N2O — CID 164559446

IUPAC3-(4-phenylmethoxypiperidin-1-yl)-5-(trifluoromethyl)aniline
SMILESNc1cc(N2CCC(OCc3ccccc3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H21F3N2O/c20-19(21,22)15-10-16(23)12-17(11-15)24-8-6-18(7-9-24)25-13-14-4-2-1-3-5-14/h1-5,10-12,18H,6-9,13,23H2
InChIKeyARRWIIJASDEINW-UHFFFAOYSA-N
MW350.38 g/mol
LogP4.47
Rot. Bonds4

About 3-(4-phenylmethoxypiperidin-1-yl)-5-(trifluoromethyl)aniline

3-(4-phenylmethoxypiperidin-1-yl)-5-(trifluoromethyl)aniline (PubChem CID 164559446) has the molecular formula C19H21F3N2O and a molecular weight of 350.38 g/mol. Its IUPAC name is 3-(4-phenylmethoxypiperidin-1-yl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-(4-phenylmethoxypiperidin-1-yl)-5-(trifluoromethyl)aniline
PubChem CID164559446
Molecular FormulaC19H21F3N2O
Molecular Weight350.38 g/mol
Exact Mass350.16
IUPAC Name3-(4-phenylmethoxypiperidin-1-yl)-5-(trifluoromethyl)aniline
SMILESNc1cc(N2CCC(OCc3ccccc3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H21F3N2O/c20-19(21,22)15-10-16(23)12-17(11-15)24-8-6-18(7-9-24)25-13-14-4-2-1-3-5-14/h1-5,10-12,18H,6-9,13,23H2
InChIKeyARRWIIJASDEINW-UHFFFAOYSA-N
XLogP4.47
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 54.47
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-(4-phenylmethoxypiperidin-1-yl)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-(4-phenylmethoxypiperidin-1-yl)-5-(trifluoromethyl)aniline (CID 164559446) is 3-(4-phenylmethoxypiperidin-1-yl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-(4-phenylmethoxypiperidin-1-yl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-(4-phenylmethoxypiperidin-1-yl)-5-(trifluoromethyl)aniline is Nc1cc(N2CCC(OCc3ccccc3)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(4-phenylmethoxypiperidin-1-yl)-5-(trifluoromethyl)aniline?
The InChIKey is ARRWIIJASDEINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O/c20-19(21,22)15-10-16(23)12-17(11-15)24-8-6-18(7-9-24)25-13-14-4-2-1-3-5-14/h1-5,10-12,18H,6-9,13,23H2.
What are the key properties of 3-(4-phenylmethoxypiperidin-1-yl)-5-(trifluoromethyl)aniline?
3-(4-phenylmethoxypiperidin-1-yl)-5-(trifluoromethyl)aniline has a molecular weight of 350.38 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylmethoxypiperidin-1-yl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 164559446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).