2-piperidin-4-ylpropan-2-yl 4-chloro-3-(trifluoromethyl)benzoate

C16H19ClF3NO2 — CID 155075369

IUPAC2-piperidin-4-ylpropan-2-yl 4-chloro-3-(trifluoromethyl)benzoate
SMILESCC(C)(OC(=O)c1ccc(Cl)c(C(F)(F)F)c1)C1CCNCC1
InChIInChI=1S/C16H19ClF3NO2/c1-15(2,11-5-7-21-8-6-11)23-14(22)10-3-4-13(17)12(9-10)16(18,19)20/h3-4,9,11,21H,5-8H2,1-2H3
InChIKeyJATSTBFSTAFQHC-UHFFFAOYSA-N
MW349.78 g/mol
LogP4.29
Rot. Bonds3

About 2-piperidin-4-ylpropan-2-yl 4-chloro-3-(trifluoromethyl)benzoate

2-piperidin-4-ylpropan-2-yl 4-chloro-3-(trifluoromethyl)benzoate (PubChem CID 155075369) has the molecular formula C16H19ClF3NO2 and a molecular weight of 349.78 g/mol. Its IUPAC name is 2-piperidin-4-ylpropan-2-yl 4-chloro-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2-piperidin-4-ylpropan-2-yl 4-chloro-3-(trifluoromethyl)benzoate
PubChem CID155075369
Molecular FormulaC16H19ClF3NO2
Molecular Weight349.78 g/mol
Exact Mass349.11
IUPAC Name2-piperidin-4-ylpropan-2-yl 4-chloro-3-(trifluoromethyl)benzoate
SMILESCC(C)(OC(=O)c1ccc(Cl)c(C(F)(F)F)c1)C1CCNCC1
InChIInChI=1S/C16H19ClF3NO2/c1-15(2,11-5-7-21-8-6-11)23-14(22)10-3-4-13(17)12(9-10)16(18,19)20/h3-4,9,11,21H,5-8H2,1-2H3
InChIKeyJATSTBFSTAFQHC-UHFFFAOYSA-N
XLogP4.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.78
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-ylpropan-2-yl 4-chloro-3-(trifluoromethyl)benzoate?
The IUPAC name of 2-piperidin-4-ylpropan-2-yl 4-chloro-3-(trifluoromethyl)benzoate (CID 155075369) is 2-piperidin-4-ylpropan-2-yl 4-chloro-3-(trifluoromethyl)benzoate.
What is the SMILES notation for 2-piperidin-4-ylpropan-2-yl 4-chloro-3-(trifluoromethyl)benzoate?
The canonical SMILES for 2-piperidin-4-ylpropan-2-yl 4-chloro-3-(trifluoromethyl)benzoate is CC(C)(OC(=O)c1ccc(Cl)c(C(F)(F)F)c1)C1CCNCC1.
What is the InChIKey of 2-piperidin-4-ylpropan-2-yl 4-chloro-3-(trifluoromethyl)benzoate?
The InChIKey is JATSTBFSTAFQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF3NO2/c1-15(2,11-5-7-21-8-6-11)23-14(22)10-3-4-13(17)12(9-10)16(18,19)20/h3-4,9,11,21H,5-8H2,1-2H3.
What are the key properties of 2-piperidin-4-ylpropan-2-yl 4-chloro-3-(trifluoromethyl)benzoate?
2-piperidin-4-ylpropan-2-yl 4-chloro-3-(trifluoromethyl)benzoate has a molecular weight of 349.78 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-ylpropan-2-yl 4-chloro-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 155075369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).