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

C17H24F3NO3 — CID 174526882

IUPACtert-butyl formate;4-[2-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCC(C)(C)OC=O.OC1(c2ccccc2C(F)(F)F)CCNCC1
InChIInChI=1S/C12H14F3NO.C5H10O2/c13-12(14,15)10-4-2-1-3-9(10)11(17)5-7-16-8-6-11;1-5(2,3)7-4-6/h1-4,16-17H,5-8H2;4H,1-3H3
InChIKeyQDRKOJPTTKUKCW-UHFFFAOYSA-N
MW347.38 g/mol
LogP3.23
Rot. Bonds2

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

tert-butyl formate;4-[2-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 174526882) has the molecular formula C17H24F3NO3 and a molecular weight of 347.38 g/mol. Its IUPAC name is tert-butyl formate;4-[2-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Nametert-butyl formate;4-[2-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID174526882
Molecular FormulaC17H24F3NO3
Molecular Weight347.38 g/mol
Exact Mass347.17
IUPAC Nametert-butyl formate;4-[2-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCC(C)(C)OC=O.OC1(c2ccccc2C(F)(F)F)CCNCC1
InChIInChI=1S/C12H14F3NO.C5H10O2/c13-12(14,15)10-4-2-1-3-9(10)11(17)5-7-16-8-6-11;1-5(2,3)7-4-6/h1-4,16-17H,5-8H2;4H,1-3H3
InChIKeyQDRKOJPTTKUKCW-UHFFFAOYSA-N
XLogP3.23
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl formate;4-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol
CID 174513331
bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl formate;4-(trifluoromethyl)piperidin-4-ol
CID 174428984
4-fluoro-4-[2-(trifluoromethyl)phenyl]piperidine
CID 91662828
4-piperazin-1-yl-1-[2-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 18998449
tert-butyl formate;4,4-difluoropiperidine
CID 174784442
(4-benzylpiperidin-4-yl)methanol;tert-butyl formate
CID 174826252
tert-butyl formate;piperazine
CID 159581918
tert-butyl 3-hydroxy-3-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171955721
1-[2-(2-hydroxypropan-2-yl)phenyl]cyclopropan-1-ol
CID 117113871
1-[2-(trifluoromethyl)phenyl]cyclobutane-1-carbaldehyde
CID 59680954
(4-aminopiperidin-4-yl)methanol;tert-butyl formate
CID 174950700
3-[2-(trifluoromethyl)phenyl]oxolan-3-ol
CID 63331457

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;4-[2-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of tert-butyl formate;4-[2-(trifluoromethyl)phenyl]piperidin-4-ol (CID 174526882) is tert-butyl formate;4-[2-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for tert-butyl formate;4-[2-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for tert-butyl formate;4-[2-(trifluoromethyl)phenyl]piperidin-4-ol is CC(C)(C)OC=O.OC1(c2ccccc2C(F)(F)F)CCNCC1.
What is the InChIKey of tert-butyl formate;4-[2-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is QDRKOJPTTKUKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO.C5H10O2/c13-12(14,15)10-4-2-1-3-9(10)11(17)5-7-16-8-6-11;1-5(2,3)7-4-6/h1-4,16-17H,5-8H2;4H,1-3H3.
What are the key properties of tert-butyl formate;4-[2-(trifluoromethyl)phenyl]piperidin-4-ol?
tert-butyl formate;4-[2-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 347.38 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;4-[2-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 174526882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).