tert-butyl formate;4-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol

C16H23F3N2O3 — CID 174513331

IUPACtert-butyl formate;4-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol
SMILESCC(C)(C)OC=O.OC1(c2cc(C(F)(F)F)ccn2)CCNCC1
InChIInChI=1S/C11H13F3N2O.C5H10O2/c12-11(13,14)8-1-4-16-9(7-8)10(17)2-5-15-6-3-10;1-5(2,3)7-4-6/h1,4,7,15,17H,2-3,5-6H2;4H,1-3H3
InChIKeyCUOZMGHYXHBDLP-UHFFFAOYSA-N
MW348.37 g/mol
LogP2.63
Rot. Bonds2

About tert-butyl formate;4-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol

tert-butyl formate;4-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol (PubChem CID 174513331) has the molecular formula C16H23F3N2O3 and a molecular weight of 348.37 g/mol. Its IUPAC name is tert-butyl formate;4-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol.

Molecular Properties

Compound Nametert-butyl formate;4-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol
PubChem CID174513331
Molecular FormulaC16H23F3N2O3
Molecular Weight348.37 g/mol
Exact Mass348.17
IUPAC Nametert-butyl formate;4-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol
SMILESCC(C)(C)OC=O.OC1(c2cc(C(F)(F)F)ccn2)CCNCC1
InChIInChI=1S/C11H13F3N2O.C5H10O2/c12-11(13,14)8-1-4-16-9(7-8)10(17)2-5-15-6-3-10;1-5(2,3)7-4-6/h1,4,7,15,17H,2-3,5-6H2;4H,1-3H3
InChIKeyCUOZMGHYXHBDLP-UHFFFAOYSA-N
XLogP2.63
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;4-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol?
The IUPAC name of tert-butyl formate;4-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol (CID 174513331) is tert-butyl formate;4-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol.
What is the SMILES notation for tert-butyl formate;4-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol?
The canonical SMILES for tert-butyl formate;4-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol is CC(C)(C)OC=O.OC1(c2cc(C(F)(F)F)ccn2)CCNCC1.
What is the InChIKey of tert-butyl formate;4-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol?
The InChIKey is CUOZMGHYXHBDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O.C5H10O2/c12-11(13,14)8-1-4-16-9(7-8)10(17)2-5-15-6-3-10;1-5(2,3)7-4-6/h1,4,7,15,17H,2-3,5-6H2;4H,1-3H3.
What are the key properties of tert-butyl formate;4-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol?
tert-butyl formate;4-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol has a molecular weight of 348.37 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;4-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol is sourced from PubChem (CID 174513331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).