tert-butyl 4-({[3-fluoro-4-(trifluoromethyl)phenyl]methyl}amino)piperidine-1-carboxylate|1-(tert-Butoxycarbonyl)-4-{[3-fluoro-4-(trifluoromethyl)benzyl]amino}piperidine|tert-butyl 4-({[3-fluoro-4-(t...

General Information

Structure

Molecular Formula

C₁₈H₂₄F₄N₂O₂

Molecular Mass

376.3889728

Exact Mass

376.1773909

Charge

InChI

InChI=1S/C18H24F4N2O2/c1-17(2,3)26-16(25)24-8-6-13(7-9-24)23-11-12-4-5-14(15(19)10-12)18(20,21)22/h4-5,10,13,23H,6-9,11H2,1-3H3

InChIKey

GOLDGQJYGBJKIT-UHFFFAOYSA-N

Canonic Smiles

O=C(N1CCC(CC1)NCc1ccc(c(c1)F)C(F)(F)F)OC(C)(C)C

Isomeric Smiles

N1(CCC(NCc2cc(c(cc2)C(F)(F)F)F)CC1)C(=O)OC(C)(C)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

0.32279724

LogD (pH = 7.4)

1.4963039

Log P

3.4790964

Molar Refractivity

90.6476

Polarizability

34.118603

Polar Surface Area

41.57

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

tert-butyl 4-({[3-fluoro-4-(trifluoromethyl)phenyl]methyl}amino)piperidine-1-carboxylate

Synonyms

1-(tert-Butoxycarbonyl)-4-{[3-fluoro-4-(trifluoromethyl)benzyl]amino}piperidine4-({[1-(tert-Butoxycarbonyl)piperidin-4-yl]amino}methyl)-2-fluorobenzotrifluoridetert-Butyl 4-{[3-fluoro-4-(trifluoromethyl)benzyl]amino}piperidine-1-carboxylate4-{[3-Fluoro-4-(trifluoromethyl)benzyl]amino}piperidine, N1-BOC protected

IUPAC name

tert-butyl 4-({[3-fluoro-4-(trifluoromethyl)phenyl]methyl}amino)piperidine-1-carboxylate

Names and Identifiers

Registration numbers

PubChem SID

162104998

PubChem CID

53256973

Registration numbers

Properties

Safety Information

Storage Warning