(4-phenylpiperidin-4-yl) 4-bromobenzoate

C18H18BrNO2 — CID 167315681

IUPAC(4-phenylpiperidin-4-yl) 4-bromobenzoate
SMILESO=C(OC1(c2ccccc2)CCNCC1)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrNO2/c19-16-8-6-14(7-9-16)17(21)22-18(10-12-20-13-11-18)15-4-2-1-3-5-15/h1-9,20H,10-13H2
InChIKeyHNLRPIQTKWFETQ-UHFFFAOYSA-N
MW360.25 g/mol
LogP3.88
Rot. Bonds3

About (4-phenylpiperidin-4-yl) 4-bromobenzoate

(4-phenylpiperidin-4-yl) 4-bromobenzoate (PubChem CID 167315681) has the molecular formula C18H18BrNO2 and a molecular weight of 360.25 g/mol. Its IUPAC name is (4-phenylpiperidin-4-yl) 4-bromobenzoate.

Molecular Properties

Compound Name(4-phenylpiperidin-4-yl) 4-bromobenzoate
PubChem CID167315681
Molecular FormulaC18H18BrNO2
Molecular Weight360.25 g/mol
Exact Mass359.05
IUPAC Name(4-phenylpiperidin-4-yl) 4-bromobenzoate
SMILESO=C(OC1(c2ccccc2)CCNCC1)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrNO2/c19-16-8-6-14(7-9-16)17(21)22-18(10-12-20-13-11-18)15-4-2-1-3-5-15/h1-9,20H,10-13H2
InChIKeyHNLRPIQTKWFETQ-UHFFFAOYSA-N
XLogP3.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-4-yl) 4-bromobenzoate?
The IUPAC name of (4-phenylpiperidin-4-yl) 4-bromobenzoate (CID 167315681) is (4-phenylpiperidin-4-yl) 4-bromobenzoate.
What is the SMILES notation for (4-phenylpiperidin-4-yl) 4-bromobenzoate?
The canonical SMILES for (4-phenylpiperidin-4-yl) 4-bromobenzoate is O=C(OC1(c2ccccc2)CCNCC1)c1ccc(Br)cc1.
What is the InChIKey of (4-phenylpiperidin-4-yl) 4-bromobenzoate?
The InChIKey is HNLRPIQTKWFETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO2/c19-16-8-6-14(7-9-16)17(21)22-18(10-12-20-13-11-18)15-4-2-1-3-5-15/h1-9,20H,10-13H2.
What are the key properties of (4-phenylpiperidin-4-yl) 4-bromobenzoate?
(4-phenylpiperidin-4-yl) 4-bromobenzoate has a molecular weight of 360.25 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperidin-4-yl) 4-bromobenzoate is sourced from PubChem (CID 167315681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).