CAS 174561-70-7

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Also known as: 174561-70-7, 3-aminomethyl-4-(4-fluorobenzyl)morpholine, 3-aminomethy-4-(4-fluorobenzyl)morpholine, [4-[(4-fluorophenyl)methyl]morpholin-3-yl]methanamine, [4-(4-fluorobenzyl)morpholin-3-yl]methylamine, 2-aminomethyl-4-(4-fluoro benzyl)morpholine

Molecular Formula

C₁₂H₁₇FN₂O

Molecular Weight

224.27 g/mol

InChI Key

VVWOFFGNIYRUJK-UHFFFAOYSA-N

1 2D Structure

CAS 174561-70-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-[(4-fluorophenyl)methyl]morpholin-3-yl]methanamine

2.1.2 InChI

InChI=1S/C12H17FN2O/c13-11-3-1-10(2-4-11)8-15-5-6-16-9-12(15)7-14/h1-4,12H,5-9,14H2

2.1.3 InChI Key

VVWOFFGNIYRUJK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1COCC(N1CC2=CC=C(C=C2)F)CN

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 174561-70-7

2. 3-aminomethyl-4-(4-fluorobenzyl)morpholine

3. 3-aminomethy-4-(4-fluorobenzyl)morpholine

4. [4-[(4-fluorophenyl)methyl]morpholin-3-yl]methanamine

5. [4-(4-fluorobenzyl)morpholin-3-yl]methylamine

6. 2-aminomethyl-4-(4-fluoro Benzyl)morpholine

7. 2-aetylaminomethyl-4-(4-fluoro Benzyl) Morpholine

8. Schembl8327456

9. Dtxsid30596623

10. Act01995

11. Amy10843

12. Akos015919587

13. 3-aminomethy-4-(p-fluorobenzyl)morpholine

14. Ft-0643666

15. 1-[4-(4-fluorobenzyl)-3-morpholinyl]methanamine

16. 561a707

17. A811664

18. 1-{4-[(4-fluorophenyl)methyl]morpholin-3-yl}methanamine

2.3 Create Date

2007-12-04

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₇FN₂O
Molecular Weight	224.27 g/mol
XLogP3	0.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	224.13249133 g/mol
Monoisotopic Mass	224.13249133 g/mol
Topological Polar Surface Area	38.5 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	207
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1