1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(3-chloropropyl)-2-(4-fluorophenyl)-1,3-dioxane

2.1.2 InChI

InChI=1S/C13H16ClFO2/c14-8-1-7-13(16-9-2-10-17-13)11-3-5-12(15)6-4-11/h3-6H,1-2,7-10H2

2.1.3 InChI Key

RNZNZTXNPYLQFJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1COC(OC1)(CCCCl)C2=CC=C(C=C2)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 4497-36-3

2. Schembl11084729

3. Dtxsid90607421

4. Zinc66348549

5. Akos015901821

6. Ft-0689953

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₆ClFO₂
Molecular Weight	258.71 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	258.0822856 g/mol
Monoisotopic Mass	258.0822856 g/mol
Topological Polar Surface Area	18.5 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	224
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

CAS 4497-36-3