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CAS 878208-57-2

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CHEMISTRY

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Also known as: 878208-57-2, (6-fluoro-3,4-dihydro-2h-chromen-2-yl)-piperidin-1-ylmethanone, (6-fluorochroman-2-yl)(piperidin-1-yl)methanone, Starbld0001998, Schembl8269287, Dtxsid80730838

Molecular Formula

C₁₅H₁₈FNO₂

Molecular Weight

263.31 g/mol

InChI Key

KCQCIGZMHMLFSE-UHFFFAOYSA-N

CAS 878208-57-2

1 2D Structure

CAS 878208-57-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-piperidin-1-ylmethanone

2.1.2 InChI

InChI=1S/C15H18FNO2/c16-12-5-7-13-11(10-12)4-6-14(19-13)15(18)17-8-2-1-3-9-17/h5,7,10,14H,1-4,6,8-9H2

2.1.3 InChI Key

KCQCIGZMHMLFSE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CCN(CC1)C(=O)C2CCC3=C(O2)C=CC(=C3)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 878208-57-2

2. (6-fluoro-3,4-dihydro-2h-chromen-2-yl)-piperidin-1-ylmethanone

3. (6-fluorochroman-2-yl)(piperidin-1-yl)methanone

4. Starbld0001998

5. Schembl8269287

6. Dtxsid80730838

7. Ft-0668636

8. (6-fluoro-3,4-dihydro-2h-1-benzopyran-2-yl)(piperidin-1-yl)methanone

2.3 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₈FNO₂
Molecular Weight	263.31 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	263.13215698 g/mol
Monoisotopic Mass	263.13215698 g/mol
Topological Polar Surface Area	29.5 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	330
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

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