4-(2-benzhydryloxyethyl)-1-[(3,4-difluorophenyl)methyl]piperidine

C27H29F2NO — CID 10112930

IUPAC4-(2-benzhydryloxyethyl)-1-[(3,4-difluorophenyl)methyl]piperidine
SMILESFc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1F
InChIInChI=1S/C27H29F2NO/c28-25-12-11-22(19-26(25)29)20-30-16-13-21(14-17-30)15-18-31-27(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-12,19,21,27H,13-18,20H2
InChIKeyLURXXDDCAZBYBX-UHFFFAOYSA-N
MW421.53 g/mol
LogP6.37
Rot. Bonds8

About 4-(2-benzhydryloxyethyl)-1-[(3,4-difluorophenyl)methyl]piperidine

4-(2-benzhydryloxyethyl)-1-[(3,4-difluorophenyl)methyl]piperidine (PubChem CID 10112930) has the molecular formula C27H29F2NO and a molecular weight of 421.53 g/mol. Its IUPAC name is 4-(2-benzhydryloxyethyl)-1-[(3,4-difluorophenyl)methyl]piperidine.

Molecular Properties

Compound Name4-(2-benzhydryloxyethyl)-1-[(3,4-difluorophenyl)methyl]piperidine
PubChem CID10112930
Molecular FormulaC27H29F2NO
Molecular Weight421.53 g/mol
Exact Mass421.22
IUPAC Name4-(2-benzhydryloxyethyl)-1-[(3,4-difluorophenyl)methyl]piperidine
SMILESFc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1F
InChIInChI=1S/C27H29F2NO/c28-25-12-11-22(19-26(25)29)20-30-16-13-21(14-17-30)15-18-31-27(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-12,19,21,27H,13-18,20H2
InChIKeyLURXXDDCAZBYBX-UHFFFAOYSA-N
XLogP6.37
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.53
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-benzhydryloxyethyl)-1-[(3,4-difluorophenyl)methyl]piperidine?
The IUPAC name of 4-(2-benzhydryloxyethyl)-1-[(3,4-difluorophenyl)methyl]piperidine (CID 10112930) is 4-(2-benzhydryloxyethyl)-1-[(3,4-difluorophenyl)methyl]piperidine.
What is the SMILES notation for 4-(2-benzhydryloxyethyl)-1-[(3,4-difluorophenyl)methyl]piperidine?
The canonical SMILES for 4-(2-benzhydryloxyethyl)-1-[(3,4-difluorophenyl)methyl]piperidine is Fc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1F.
What is the InChIKey of 4-(2-benzhydryloxyethyl)-1-[(3,4-difluorophenyl)methyl]piperidine?
The InChIKey is LURXXDDCAZBYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2NO/c28-25-12-11-22(19-26(25)29)20-30-16-13-21(14-17-30)15-18-31-27(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-12,19,21,27H,13-18,20H2.
What are the key properties of 4-(2-benzhydryloxyethyl)-1-[(3,4-difluorophenyl)methyl]piperidine?
4-(2-benzhydryloxyethyl)-1-[(3,4-difluorophenyl)methyl]piperidine has a molecular weight of 421.53 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzhydryloxyethyl)-1-[(3,4-difluorophenyl)methyl]piperidine is sourced from PubChem (CID 10112930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).