Ampreloxetine

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[2-[(2,4,6-trifluorophenoxy)methyl]phenyl]piperidine

2.1.2 InChI

InChI=1S/C18H18F3NO/c19-14-9-16(20)18(17(21)10-14)23-11-13-3-1-2-4-15(13)12-5-7-22-8-6-12/h1-4,9-10,12,22H,5-8,11H2

2.1.3 InChI Key

TZIALEBTHQWNAO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CNCCC1C2=CC=CC=C2COC3=C(C=C(C=C3F)F)F

2.2 Other Identifiers

2.2.1 UNII

19997EZ42I

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4-(2-(2,4,6-trifluorophenoxymethyl)phenyl)piperidine

2. Td-9855

2.3.2 Depositor-Supplied Synonyms

1. Ampreloxetine [usan]

2. Td-9855

3. 1227056-84-9

4. 19997ez42i

5. 4-(2-(2,4,6-trifluorophenoxymethyl)phenyl)piperidine

6. 4-[2-(2,4,6-trifluorophenoxymethyl)phenyl]piperidine

7. Unii-19997ez42i

8. Ampreloxetine [inn]

9. Ampreloxetine (usan/inn)

10. Schembl2333436

11. Chembl4297646

12. Who 10867

13. Db15348

14. D11688

2.4 Create Date

2010-07-06

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₈F₃NO
Molecular Weight	321.3 g/mol
XLogP3	3.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	321.13404868 g/mol
Monoisotopic Mass	321.13404868 g/mol
Topological Polar Surface Area	21.3 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	352
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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