1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-6-fluoro-2-(oxiran-2-yl)-3,4-dihydro-2H-chromene

2.1.2 InChI

InChI=1S/C11H11FO2/c12-8-2-4-9-7(5-8)1-3-10(14-9)11-6-13-11/h2,4-5,10-11H,1,3,6H2/t10-,11?/m0/s1

2.1.3 InChI Key

GVZDIJGBXSDSEP-VUWPPUDQSA-N

2.1.4 Canonical SMILES

C1CC2=C(C=CC(=C2)F)OC1C3CO3

2.1.5 Isomeric SMILES

C1CC2=C(C=CC(=C2)F)O[C@@H]1C3CO3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 129050-29-9

2. (2s)-6-fluoro-2-(oxiran-2-yl)-3,4-dihydro-2h-chromene

3. Schembl6846319

4. Dtxsid601021198

5. (s)-6-fluoro-2-(oxiranyl)-3,4-dihydro-2h-1-benzopyran

2.3 Create Date

2011-02-28

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₁FO₂
Molecular Weight	194.20 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	194.07430775 g/mol
Monoisotopic Mass	194.07430775 g/mol
Topological Polar Surface Area	21.8 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	221
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 129050-29-9