3,3-bis({[3-(trifluoromethyl)phenyl]methyl})pentane-2,4-dione

3,3-bis({[3-(trifluoromethyl)phenyl]methyl})pentane-2,4-dione

CAS: 477847-82-8

Formula: C21H18F6O2

SMILES: CC(=O)C(CC1=CC(=CC=C1)C(F)(F)F)(CC1=CC=CC(=C1)C(F)(F)F)C(C)=O

IUPAC: 3,3-bis({[3-(trifluoromethyl)phenyl]methyl})pentane-2,4-dione

InChI: InChI=1S/C21H18F6O2/c1-13(28)19(14(2)29,11-15-5-3-7-17(9-15)20(22,23)24)12-16-6-4-8-18(10-16)21(25,26)27/h3-10H,11-12H2,1-2H3

Composition: C (60.58%), H (4.36%), F (27.38%), O (7.69%)

Molar Mass: 416.363

Atom Count: 47

Heavy Atom Count: 29

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	416.121098798
Formal Charge	0
FSP3	0.33
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
InChIKey	XDMLTYLOJMGAOS-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity	96.5
Topological Polar Surface Area	34.14
Polarizability	35.23
Ring Count	2
Rotatable Bond Count	8

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