CAS 184042-83-9|tert-butyl 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylate|tert-Butyl 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylate|tert-butyl 4-(2,2,2-trifluoro-1-hydroxyeth...

General Information

Structure

Molecular Formula

C₁₂H₂₀F₃NO₃

Molecular Mass

283.2873096

Exact Mass

283.13952817

Charge

InChI

InChI=1S/C12H20F3NO3/c1-11(2,3)19-10(18)16-6-4-8(5-7-16)9(17)12(13,14)15/h8-9,17H,4-7H2,1-3H3

InChIKey

HARLHGMSRKJSSA-UHFFFAOYSA-N

Canonic Smiles

O=C(N1CCC(CC1)C(C(F)(F)F)O)OC(C)(C)C

Isomeric Smiles

C1CN(C(=O)OC(C)(C)C)CCC1C(O)C(F)(F)F

Calculated Properties

JChem

Acid pKa

11.259341

H Acceptors

H Donor

LogD (pH = 5.5)

1.8838375

LogD (pH = 7.4)

1.8837782

Log P

1.8838382

Molar Refractivity

63.3511

Polarizability

24.111412

Polar Surface Area

49.77

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

tert-butyl 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylate

Synonyms

tert-Butyl 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylatetert-Butyl 4-(1-hydroxy-2,2,2-trifluoroethyl)piperidine-1-carboxylate4-(1-Hydroxy-2,2,2-trifluoroethyl)piperidine, N-BOC protected1-(tert-Butoxycarbonyl)-4-(1-hydroxy-2,2,2-trifluoroethyl)piperidine

IUPAC Traditional name

tert-butyl 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylate

Names and Identifiers

Registration numbers

PubChem CID

PubChem SID

CAS Number

MDL Number