CAS 69759-61-1

1 2D Structure

CAS 69759-61-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(dibutylamino)-1-(2,7-dichloro-9H-fluoren-4-yl)ethanol

2.1.2 InChI

InChI=1S/C23H29Cl2NO/c1-3-5-9-26(10-6-4-2)15-22(27)21-14-19(25)13-17-11-16-12-18(24)7-8-20(16)23(17)21/h7-8,12-14,22,27H,3-6,9-11,15H2,1-2H3

2.1.3 InChI Key

DALUOHFKVYCDCW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCN(CCCC)CC(C1=CC(=CC2=C1C3=C(C2)C=C(C=C3)Cl)Cl)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 69759-61-1

2. 2-(dibutylamino)-1-(2,7-dichloro-9h-fluoren-4-yl)ethanol

3. 2,7-dichloro-alpha-[(dibutylamino)-methyl]-9h-fluorene-4-methanol

4. Schembl5808111

5. Chembl3230061

6. Dtxsid70330760

7. Mfcd12923306

8. Akos015899558

9. Sb66888

10. As-10058

11. Db-024460

12. A9224

13. Cs-0152113

14. Ft-0660547

15. D95749

16. 221d071

17. J-507537

18. 2-(di-n-butylamino)-1-[2,7-dichloro-9h-fluoren-4-yl]ethanol

19. 2-(dibutylamino)-1-(2,7-dichloro-9h-fluoren-4-yl)ethanol Hcl

20. 2-(dibutylamino)-1-(2,7-dichloro-9h-fluoren-4-yl)ethan-1-ol

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₉Cl₂NO
Molecular Weight	406.4 g/mol
XLogP3	6.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	9
Exact Mass	405.1626199 g/mol
Monoisotopic Mass	405.1626199 g/mol
Topological Polar Surface Area	23.5 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	440
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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