4-[2-(oxan-4-ylmethoxy)-4-(trifluoromethoxy)phenyl]piperidine;hydrochloride

C18H25ClF3NO3 — CID 171115600

IUPAC4-[2-(oxan-4-ylmethoxy)-4-(trifluoromethoxy)phenyl]piperidine;hydrochloride
SMILESCl.FC(F)(F)Oc1ccc(C2CCNCC2)c(OCC2CCOCC2)c1
InChIInChI=1S/C18H24F3NO3.ClH/c19-18(20,21)25-15-1-2-16(14-3-7-22-8-4-14)17(11-15)24-12-13-5-9-23-10-6-13;/h1-2,11,13-14,22H,3-10,12H2;1H
InChIKeyMREVNXWCBSZDRS-UHFFFAOYSA-N
MW395.85 g/mol
LogP4.28
Rot. Bonds5

About 4-[2-(oxan-4-ylmethoxy)-4-(trifluoromethoxy)phenyl]piperidine;hydrochloride

4-[2-(oxan-4-ylmethoxy)-4-(trifluoromethoxy)phenyl]piperidine;hydrochloride (PubChem CID 171115600) has the molecular formula C18H25ClF3NO3 and a molecular weight of 395.85 g/mol. Its IUPAC name is 4-[2-(oxan-4-ylmethoxy)-4-(trifluoromethoxy)phenyl]piperidine;hydrochloride.

Molecular Properties

Compound Name4-[2-(oxan-4-ylmethoxy)-4-(trifluoromethoxy)phenyl]piperidine;hydrochloride
PubChem CID171115600
Molecular FormulaC18H25ClF3NO3
Molecular Weight395.85 g/mol
Exact Mass395.15
IUPAC Name4-[2-(oxan-4-ylmethoxy)-4-(trifluoromethoxy)phenyl]piperidine;hydrochloride
SMILESCl.FC(F)(F)Oc1ccc(C2CCNCC2)c(OCC2CCOCC2)c1
InChIInChI=1S/C18H24F3NO3.ClH/c19-18(20,21)25-15-1-2-16(14-3-7-22-8-4-14)17(11-15)24-12-13-5-9-23-10-6-13;/h1-2,11,13-14,22H,3-10,12H2;1H
InChIKeyMREVNXWCBSZDRS-UHFFFAOYSA-N
XLogP4.28
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(oxan-4-ylmethoxy)-4-(trifluoromethoxy)phenyl]piperidine;hydrochloride?
The IUPAC name of 4-[2-(oxan-4-ylmethoxy)-4-(trifluoromethoxy)phenyl]piperidine;hydrochloride (CID 171115600) is 4-[2-(oxan-4-ylmethoxy)-4-(trifluoromethoxy)phenyl]piperidine;hydrochloride.
What is the SMILES notation for 4-[2-(oxan-4-ylmethoxy)-4-(trifluoromethoxy)phenyl]piperidine;hydrochloride?
The canonical SMILES for 4-[2-(oxan-4-ylmethoxy)-4-(trifluoromethoxy)phenyl]piperidine;hydrochloride is Cl.FC(F)(F)Oc1ccc(C2CCNCC2)c(OCC2CCOCC2)c1.
What is the InChIKey of 4-[2-(oxan-4-ylmethoxy)-4-(trifluoromethoxy)phenyl]piperidine;hydrochloride?
The InChIKey is MREVNXWCBSZDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO3.ClH/c19-18(20,21)25-15-1-2-16(14-3-7-22-8-4-14)17(11-15)24-12-13-5-9-23-10-6-13;/h1-2,11,13-14,22H,3-10,12H2;1H.
What are the key properties of 4-[2-(oxan-4-ylmethoxy)-4-(trifluoromethoxy)phenyl]piperidine;hydrochloride?
4-[2-(oxan-4-ylmethoxy)-4-(trifluoromethoxy)phenyl]piperidine;hydrochloride has a molecular weight of 395.85 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(oxan-4-ylmethoxy)-4-(trifluoromethoxy)phenyl]piperidine;hydrochloride is sourced from PubChem (CID 171115600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).