CAS 898289-52-6|4-(Morpholin-4-yl)-3-[(pentafluorophenoxy)carbonyl]benzotrifluoride|Perfluorophenyl 2-(morpholin-4-yl)-5-(trifluoromethyl)benzoate 97+%|Pentafluorophenyl 2-(morpholin-4-yl)-5-(triflu...

General Information

Structure

Molecular Formula

C₁₈H₁₁F₈NO₃

Molecular Mass

441.2720656

Exact Mass

441.06111898

Charge

InChI

InChI=1S/C18H11F8NO3/c19-11-12(20)14(22)16(15(23)13(11)21)30-17(28)9-7-8(18(24,25)26)1-2-10(9)27-3-5-29-6-4-27/h1-2,7H,3-6H2

InChIKey

NRNRYELFJREPET-UHFFFAOYSA-N

Canonic Smiles

O=C(c1cc(ccc1N1CCOCC1)C(F)(F)F)Oc1c(F)c(F)c(c(c1F)F)F

Isomeric Smiles

Fc1c(c(c(c(c1F)OC(=O)c1cc(ccc1N1CCOCC1)C(F)(F)F)F)F)F

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

5.115583

LogD (pH = 7.4)

5.115583

Log P

5.115583

Molar Refractivity

88.4197

Polarizability

31.426752

Polar Surface Area

38.77

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

4-(Morpholin-4-yl)-3-[(pentafluorophenoxy)carbonyl]benzotrifluoridePerfluorophenyl 2-(morpholin-4-yl)-5-(trifluoromethyl)benzoate 97+%Pentafluorophenyl 2-(morpholin-4-yl)-5-(trifluoromethyl)benzoatepentafluorophenyl 2-morpholino-5-(trifluoromethyl)benzoate

IUPAC name

pentafluorophenyl 2-(morpholin-4-yl)-5-(trifluoromethyl)benzoate

IUPAC Traditional name

pentafluorophenyl 2-(morpholin-4-yl)-5-(trifluoromethyl)benzoate

Names and Identifiers

Registration numbers

CAS Number

898289-52-6

MDL Number

MFCD09025890

PubChem SID

162083974