4-(1-benzhydryloxyethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine

C28H30F3NO — CID 22250844

IUPAC4-(1-benzhydryloxyethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine
SMILESCC(OC(c1ccccc1)c1ccccc1)C1CCN(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C28H30F3NO/c1-21(33-27(23-10-4-2-5-11-23)24-12-6-3-7-13-24)22-16-18-32(19-17-22)20-25-14-8-9-15-26(25)28(29,30)31/h2-15,21-22,27H,16-20H2,1H3
InChIKeyTXFGKANYOPVNSG-UHFFFAOYSA-N
MW453.55 g/mol
LogP7.11
Rot. Bonds7

About 4-(1-benzhydryloxyethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine

4-(1-benzhydryloxyethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine (PubChem CID 22250844) has the molecular formula C28H30F3NO and a molecular weight of 453.55 g/mol. Its IUPAC name is 4-(1-benzhydryloxyethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine.

Molecular Properties

Compound Name4-(1-benzhydryloxyethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine
PubChem CID22250844
Molecular FormulaC28H30F3NO
Molecular Weight453.55 g/mol
Exact Mass453.23
IUPAC Name4-(1-benzhydryloxyethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine
SMILESCC(OC(c1ccccc1)c1ccccc1)C1CCN(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C28H30F3NO/c1-21(33-27(23-10-4-2-5-11-23)24-12-6-3-7-13-24)22-16-18-32(19-17-22)20-25-14-8-9-15-26(25)28(29,30)31/h2-15,21-22,27H,16-20H2,1H3
InChIKeyTXFGKANYOPVNSG-UHFFFAOYSA-N
XLogP7.11
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.55
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzhydryloxyethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine?
The IUPAC name of 4-(1-benzhydryloxyethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine (CID 22250844) is 4-(1-benzhydryloxyethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine.
What is the SMILES notation for 4-(1-benzhydryloxyethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine?
The canonical SMILES for 4-(1-benzhydryloxyethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine is CC(OC(c1ccccc1)c1ccccc1)C1CCN(Cc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 4-(1-benzhydryloxyethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine?
The InChIKey is TXFGKANYOPVNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3NO/c1-21(33-27(23-10-4-2-5-11-23)24-12-6-3-7-13-24)22-16-18-32(19-17-22)20-25-14-8-9-15-26(25)28(29,30)31/h2-15,21-22,27H,16-20H2,1H3.
What are the key properties of 4-(1-benzhydryloxyethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine?
4-(1-benzhydryloxyethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine has a molecular weight of 453.55 g/mol, XLogP of 7.11, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzhydryloxyethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine is sourced from PubChem (CID 22250844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).