(4-phenylpiperidin-4-yl) 2,4,6-tribromobenzoate

C18H16Br3NO2 — CID 167314703

IUPAC(4-phenylpiperidin-4-yl) 2,4,6-tribromobenzoate
SMILESO=C(OC1(c2ccccc2)CCNCC1)c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C18H16Br3NO2/c19-13-10-14(20)16(15(21)11-13)17(23)24-18(6-8-22-9-7-18)12-4-2-1-3-5-12/h1-5,10-11,22H,6-9H2
InChIKeyARCCBLSHZDOJID-UHFFFAOYSA-N
MW518.04 g/mol
LogP5.41
Rot. Bonds3

About (4-phenylpiperidin-4-yl) 2,4,6-tribromobenzoate

(4-phenylpiperidin-4-yl) 2,4,6-tribromobenzoate (PubChem CID 167314703) has the molecular formula C18H16Br3NO2 and a molecular weight of 518.04 g/mol. Its IUPAC name is (4-phenylpiperidin-4-yl) 2,4,6-tribromobenzoate.

Molecular Properties

Compound Name(4-phenylpiperidin-4-yl) 2,4,6-tribromobenzoate
PubChem CID167314703
Molecular FormulaC18H16Br3NO2
Molecular Weight518.04 g/mol
Exact Mass514.87
IUPAC Name(4-phenylpiperidin-4-yl) 2,4,6-tribromobenzoate
SMILESO=C(OC1(c2ccccc2)CCNCC1)c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C18H16Br3NO2/c19-13-10-14(20)16(15(21)11-13)17(23)24-18(6-8-22-9-7-18)12-4-2-1-3-5-12/h1-5,10-11,22H,6-9H2
InChIKeyARCCBLSHZDOJID-UHFFFAOYSA-N
XLogP5.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.04
LogP ≤ 55.41
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) 2,4,6-tribromobenzoate?
The IUPAC name of (4-phenylpiperidin-4-yl) 2,4,6-tribromobenzoate (CID 167314703) is (4-phenylpiperidin-4-yl) 2,4,6-tribromobenzoate.
What is the SMILES notation for (4-phenylpiperidin-4-yl) 2,4,6-tribromobenzoate?
The canonical SMILES for (4-phenylpiperidin-4-yl) 2,4,6-tribromobenzoate is O=C(OC1(c2ccccc2)CCNCC1)c1c(Br)cc(Br)cc1Br.
What is the InChIKey of (4-phenylpiperidin-4-yl) 2,4,6-tribromobenzoate?
The InChIKey is ARCCBLSHZDOJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br3NO2/c19-13-10-14(20)16(15(21)11-13)17(23)24-18(6-8-22-9-7-18)12-4-2-1-3-5-12/h1-5,10-11,22H,6-9H2.
What are the key properties of (4-phenylpiperidin-4-yl) 2,4,6-tribromobenzoate?
(4-phenylpiperidin-4-yl) 2,4,6-tribromobenzoate has a molecular weight of 518.04 g/mol, XLogP of 5.41, 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) 2,4,6-tribromobenzoate is sourced from PubChem (CID 167314703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).