1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S)-2-(benzylamino)-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanol

2.1.2 InChI

InChI=1S/C18H20FNO2/c19-15-7-9-17-14(10-15)6-8-18(22-17)16(21)12-20-11-13-4-2-1-3-5-13/h1-5,7,9-10,16,18,20-21H,6,8,11-12H2/t16-,18+/m0/s1

2.1.3 InChI Key

UWHPUMRASBVSQY-FUHWJXTLSA-N

2.1.4 Canonical SMILES

C1CC2=C(C=CC(=C2)F)OC1C(CNCC3=CC=CC=C3)O

2.1.5 Isomeric SMILES

C1CC2=C(C=CC(=C2)F)O[C@H]1[C@H](CNCC3=CC=CC=C3)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 129050-27-7

2. (1s)-2-(benzylamino)-1-[(2r)-6-fluoro-3,4-dihydro-2h-chromen-2-yl]ethanol

3. (1s)-2-(benzylamino)-1-((2r)-6-fluoro-3,4-dihydro-2h-chromen-2-yl)ethanol

4. Ec 603-316-2

5. Schembl2289517

6. Dtxsid30648373

7. Zinc35787395

8. J-005645

9. (s)-2-benzylamino-1-((r)-6-fluoro-3,4-dihydro-2h-chromen-2-yl)-ethanol

10. (s)-2-benzylamino-1-((r)-6-fluoro-3,4-dihydro-2h-chronnen-2-yl)ethanol

11. 1s)-1-((2r)-6-fluoro-3,4-dihydro-2h-1-benzopyran-2-yl)-2-[(phenylmethyl)amino]ethanol

12. 2h-1-benzopyran-2-methanol, 6-fluoro-3,4-dihydro-alpha-[[(phenylmethyl)amino]methyl]-, (alphas,2r)-

2.3 Create Date

2008-10-27

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₀FNO₂
Molecular Weight	301.4 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	301.14780704 g/mol
Monoisotopic Mass	301.14780704 g/mol
Topological Polar Surface Area	41.5 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	335
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

(1S,2R)-2-(2-Benzylamino-1-Hydroxyethyl)-6-Fluorochromane