tert-butyl formate;4-[4-(trifluoromethyl)pyrazol-1-yl]piperidine

C14H22F3N3O2 — CID 174926209

IUPACtert-butyl formate;4-[4-(trifluoromethyl)pyrazol-1-yl]piperidine
SMILESCC(C)(C)OC=O.FC(F)(F)c1cnn(C2CCNCC2)c1
InChIInChI=1S/C9H12F3N3.C5H10O2/c10-9(11,12)7-5-14-15(6-7)8-1-3-13-4-2-8;1-5(2,3)7-4-6/h5-6,8,13H,1-4H2;4H,1-3H3
InChIKeyNTCWQYXEYLXAHU-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.78
Rot. Bonds2

About tert-butyl formate;4-[4-(trifluoromethyl)pyrazol-1-yl]piperidine

tert-butyl formate;4-[4-(trifluoromethyl)pyrazol-1-yl]piperidine (PubChem CID 174926209) has the molecular formula C14H22F3N3O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is tert-butyl formate;4-[4-(trifluoromethyl)pyrazol-1-yl]piperidine.

Molecular Properties

Compound Nametert-butyl formate;4-[4-(trifluoromethyl)pyrazol-1-yl]piperidine
PubChem CID174926209
Molecular FormulaC14H22F3N3O2
Molecular Weight321.34 g/mol
Exact Mass321.17
IUPAC Nametert-butyl formate;4-[4-(trifluoromethyl)pyrazol-1-yl]piperidine
SMILESCC(C)(C)OC=O.FC(F)(F)c1cnn(C2CCNCC2)c1
InChIInChI=1S/C9H12F3N3.C5H10O2/c10-9(11,12)7-5-14-15(6-7)8-1-3-13-4-2-8;1-5(2,3)7-4-6/h5-6,8,13H,1-4H2;4H,1-3H3
InChIKeyNTCWQYXEYLXAHU-UHFFFAOYSA-N
XLogP2.78
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
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)pyrazol-1-yl]piperidine?
The IUPAC name of tert-butyl formate;4-[4-(trifluoromethyl)pyrazol-1-yl]piperidine (CID 174926209) is tert-butyl formate;4-[4-(trifluoromethyl)pyrazol-1-yl]piperidine.
What is the SMILES notation for tert-butyl formate;4-[4-(trifluoromethyl)pyrazol-1-yl]piperidine?
The canonical SMILES for tert-butyl formate;4-[4-(trifluoromethyl)pyrazol-1-yl]piperidine is CC(C)(C)OC=O.FC(F)(F)c1cnn(C2CCNCC2)c1.
What is the InChIKey of tert-butyl formate;4-[4-(trifluoromethyl)pyrazol-1-yl]piperidine?
The InChIKey is NTCWQYXEYLXAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3.C5H10O2/c10-9(11,12)7-5-14-15(6-7)8-1-3-13-4-2-8;1-5(2,3)7-4-6/h5-6,8,13H,1-4H2;4H,1-3H3.
What are the key properties of tert-butyl formate;4-[4-(trifluoromethyl)pyrazol-1-yl]piperidine?
tert-butyl formate;4-[4-(trifluoromethyl)pyrazol-1-yl]piperidine has a molecular weight of 321.34 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;4-[4-(trifluoromethyl)pyrazol-1-yl]piperidine is sourced from PubChem (CID 174926209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).