CAS 80076-46-6

1 2D Structure

CAS 80076-46-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5,6-difluoro-2-methyl-1,2,3,4-tetrahydroquinoline

2.1.2 InChI

InChI=1S/C10H11F2N/c1-6-2-3-7-9(13-6)5-4-8(11)10(7)12/h4-6,13H,2-3H2,1H3

2.1.3 InChI Key

CEKODOXMQSFDIZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1CCC2=C(N1)C=CC(=C2F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 80076-46-6

2. 5,6-difluoro-1,2,3,4-tetrahydro-2-methylquinoline

3. Schembl9598979

4. Dtxsid70444659

5. Mfcd20681385

6. Pb47941

7. As-83319

8. Da-02681

9. Cs-0369579

10. Ft-0750590

11. E82730

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₁F₂N
Molecular Weight	183.20 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	183.08595568 g/mol
Monoisotopic Mass	183.08595568 g/mol
Topological Polar Surface Area	12 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	186
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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