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2-tert-butyl-3-hydroxy-6-(trifluoromethyl)-3H-isoindol-1-one

2-tert-butyl-3-hydroxy-6-(trifluoromethyl)-3H-isoindol-1-one

CAS: 1242336-60-2

Formula: C13H14F3NO2

SMILES: CC(C)(C)N1C(O)C2=C(C=C(C=C2)C(F)(F)F)C1=O

IUPAC: 2-tert-butyl-3-hydroxy-6-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one

InChI: InChI=1/C13H14F3NO2/c1-12(2,3)17-10(18)8-5-4-7(13(14,15)16)6-9(8)11(17)19/h4-6,10,18H,1-3H3

Composition: C (57.14%), H (5.16%), F (20.86%), N (5.13%), O (11.71%)

Molar Mass: 273.255

Atom Count: 33

Heavy Atom Count: 19

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 1
Exact Mass 273.097663184
Formal Charge 0
FSP3 0.46
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 1
InChIKey VHSMYVDQIMNFGA-UHFFFAOYNA-N
Lipinski's Rule of Five 1
Molar Refractivity 64.29
Topological Polar Surface Area 40.54
Polarizability 23.45
Ring Count 2
Rotatable Bond Count 2

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