4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(E)-3-phenylprop-2-enyl]piperidine

C29H31F2NO — CID 11797680

IUPAC4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(E)-3-phenylprop-2-enyl]piperidine
SMILESFc1ccc(C(OCCC2CCN(C/C=C/c3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H31F2NO/c30-27-12-8-25(9-13-27)29(26-10-14-28(31)15-11-26)33-22-18-24-16-20-32(21-17-24)19-4-7-23-5-2-1-3-6-23/h1-15,24,29H,16-22H2/b7-4+
InChIKeyXCEOQSGAJFHDBK-QPJJXVBHSA-N
MW447.57 g/mol
LogP6.89
Rot. Bonds9

About 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(E)-3-phenylprop-2-enyl]piperidine

4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(E)-3-phenylprop-2-enyl]piperidine (PubChem CID 11797680) has the molecular formula C29H31F2NO and a molecular weight of 447.57 g/mol. Its IUPAC name is 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(E)-3-phenylprop-2-enyl]piperidine.

Molecular Properties

Compound Name4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(E)-3-phenylprop-2-enyl]piperidine
PubChem CID11797680
Molecular FormulaC29H31F2NO
Molecular Weight447.57 g/mol
Exact Mass447.24
IUPAC Name4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(E)-3-phenylprop-2-enyl]piperidine
SMILESFc1ccc(C(OCCC2CCN(C/C=C/c3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H31F2NO/c30-27-12-8-25(9-13-27)29(26-10-14-28(31)15-11-26)33-22-18-24-16-20-32(21-17-24)19-4-7-23-5-2-1-3-6-23/h1-15,24,29H,16-22H2/b7-4+
InChIKeyXCEOQSGAJFHDBK-QPJJXVBHSA-N
XLogP6.89
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.57
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(E)-3-phenylprop-2-enyl]piperidine?
The IUPAC name of 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(E)-3-phenylprop-2-enyl]piperidine (CID 11797680) is 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(E)-3-phenylprop-2-enyl]piperidine.
What is the SMILES notation for 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(E)-3-phenylprop-2-enyl]piperidine?
The canonical SMILES for 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(E)-3-phenylprop-2-enyl]piperidine is Fc1ccc(C(OCCC2CCN(C/C=C/c3ccccc3)CC2)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(E)-3-phenylprop-2-enyl]piperidine?
The InChIKey is XCEOQSGAJFHDBK-QPJJXVBHSA-N. The full InChI is InChI=1S/C29H31F2NO/c30-27-12-8-25(9-13-27)29(26-10-14-28(31)15-11-26)33-22-18-24-16-20-32(21-17-24)19-4-7-23-5-2-1-3-6-23/h1-15,24,29H,16-22H2/b7-4+.
What are the key properties of 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(E)-3-phenylprop-2-enyl]piperidine?
4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(E)-3-phenylprop-2-enyl]piperidine has a molecular weight of 447.57 g/mol, XLogP of 6.89, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(E)-3-phenylprop-2-enyl]piperidine is sourced from PubChem (CID 11797680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).