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

C18H16Cl3NO2 — CID 167316403

IUPAC(4-phenylpiperidin-4-yl) 2,4,6-trichlorobenzoate
SMILESO=C(OC1(c2ccccc2)CCNCC1)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl3NO2/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
InChIKeyBDBPTIGQWKFLDH-UHFFFAOYSA-N
MW384.69 g/mol
LogP5.08
Rot. Bonds3

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

(4-phenylpiperidin-4-yl) 2,4,6-trichlorobenzoate (PubChem CID 167316403) has the molecular formula C18H16Cl3NO2 and a molecular weight of 384.69 g/mol. Its IUPAC name is (4-phenylpiperidin-4-yl) 2,4,6-trichlorobenzoate.

Molecular Properties

Compound Name(4-phenylpiperidin-4-yl) 2,4,6-trichlorobenzoate
PubChem CID167316403
Molecular FormulaC18H16Cl3NO2
Molecular Weight384.69 g/mol
Exact Mass383.02
IUPAC Name(4-phenylpiperidin-4-yl) 2,4,6-trichlorobenzoate
SMILESO=C(OC1(c2ccccc2)CCNCC1)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl3NO2/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
InChIKeyBDBPTIGQWKFLDH-UHFFFAOYSA-N
XLogP5.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.69
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-phenylpiperidin-4-yl) 2,3,4,5-tetrachlorobenzoate
CID 167316206
(4-phenylpiperidin-4-yl) 2,4,6-tribromobenzoate
CID 167314703
(4-phenylpiperidin-4-yl) 4-chloro-2-methoxybenzoate
CID 167315777
(4-phenylpiperidin-4-yl) 2-(2,5-dichlorophenyl)sulfanylacetate
CID 167316198
(4-phenylpiperidin-4-yl) 2-hydroxynaphthalene-1-carboxylate
CID 167314999
(4-phenylpiperidin-4-yl) 2-chloroacetate
CID 167316132
(4-phenylpiperidin-4-yl) 2-aminobenzoate
CID 167315238
(4-phenylpiperidin-4-yl) 4-bromobenzoate
CID 167315681
(4-phenylpiperidin-4-yl) 2,5-dimethylbenzoate
CID 167315352
(4-phenylpiperidin-4-yl) 2-chloropropanoate
CID 167314944
(4-phenylpiperidin-4-yl) 3,4-dimethoxybenzoate
CID 167316365
(4-phenylpiperidin-4-yl) 3-cyanobenzoate
CID 170255790

Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-4-yl) 2,4,6-trichlorobenzoate?
The IUPAC name of (4-phenylpiperidin-4-yl) 2,4,6-trichlorobenzoate (CID 167316403) is (4-phenylpiperidin-4-yl) 2,4,6-trichlorobenzoate.
What is the SMILES notation for (4-phenylpiperidin-4-yl) 2,4,6-trichlorobenzoate?
The canonical SMILES for (4-phenylpiperidin-4-yl) 2,4,6-trichlorobenzoate is O=C(OC1(c2ccccc2)CCNCC1)c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of (4-phenylpiperidin-4-yl) 2,4,6-trichlorobenzoate?
The InChIKey is BDBPTIGQWKFLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3NO2/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-trichlorobenzoate?
(4-phenylpiperidin-4-yl) 2,4,6-trichlorobenzoate has a molecular weight of 384.69 g/mol, XLogP of 5.08, 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-trichlorobenzoate is sourced from PubChem (CID 167316403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).