4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine;4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]phenol

C32H36F6N2O3 — CID 158919726

IUPAC4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine;4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]phenol
SMILESFC(F)(F)Oc1ccc(CC2CCNCC2)cc1.Oc1ccc(N2CCC(Cc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C19H20F3NO2.C13H16F3NO/c20-19(21,22)25-18-7-1-14(2-8-18)13-15-9-11-23(12-10-15)16-3-5-17(24)6-4-16;14-13(15,16)18-12-3-1-10(2-4-12)9-11-5-7-17-8-6-11/h1-8,15,24H,9-13H2;1-4,11,17H,5-9H2
InChIKeyJHRJXWNQGPVAHW-UHFFFAOYSA-N
MW610.64 g/mol
LogP7.88
Rot. Bonds7

About 4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine;4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]phenol

4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine;4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]phenol (PubChem CID 158919726) has the molecular formula C32H36F6N2O3 and a molecular weight of 610.64 g/mol. Its IUPAC name is 4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine;4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]phenol.

Molecular Properties

Compound Name4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine;4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]phenol
PubChem CID158919726
Molecular FormulaC32H36F6N2O3
Molecular Weight610.64 g/mol
Exact Mass610.26
IUPAC Name4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine;4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]phenol
SMILESFC(F)(F)Oc1ccc(CC2CCNCC2)cc1.Oc1ccc(N2CCC(Cc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C19H20F3NO2.C13H16F3NO/c20-19(21,22)25-18-7-1-14(2-8-18)13-15-9-11-23(12-10-15)16-3-5-17(24)6-4-16;14-13(15,16)18-12-3-1-10(2-4-12)9-11-5-7-17-8-6-11/h1-8,15,24H,9-13H2;1-4,11,17H,5-9H2
InChIKeyJHRJXWNQGPVAHW-UHFFFAOYSA-N
XLogP7.88
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.64
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine;4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]phenol?
The IUPAC name of 4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine;4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]phenol (CID 158919726) is 4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine;4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]phenol.
What is the SMILES notation for 4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine;4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]phenol?
The canonical SMILES for 4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine;4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]phenol is FC(F)(F)Oc1ccc(CC2CCNCC2)cc1.Oc1ccc(N2CCC(Cc3ccc(OC(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine;4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]phenol?
The InChIKey is JHRJXWNQGPVAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO2.C13H16F3NO/c20-19(21,22)25-18-7-1-14(2-8-18)13-15-9-11-23(12-10-15)16-3-5-17(24)6-4-16;14-13(15,16)18-12-3-1-10(2-4-12)9-11-5-7-17-8-6-11/h1-8,15,24H,9-13H2;1-4,11,17H,5-9H2.
What are the key properties of 4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine;4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]phenol?
4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine;4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]phenol has a molecular weight of 610.64 g/mol, XLogP of 7.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine;4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]phenol is sourced from PubChem (CID 158919726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).