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3-{[3,5-bis(trifluoromethyl)phenyl]amino}-4-methoxycyclobut-3-ene-1,2-dione

3-{[3,5-bis(trifluoromethyl)phenyl]amino}-4-methoxycyclobut-3-ene-1,2-dione

CAS: 1223105-85-8

Formula: C13H7F6NO3

SMILES: COC1=C(NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C(=O)C1=O

IUPAC: 3-{[3,5-bis(trifluoromethyl)phenyl]amino}-4-methoxycyclobut-3-ene-1,2-dione

InChI: InChI=1S/C13H7F6NO3/c1-23-11-8(9(21)10(11)22)20-7-3-5(12(14,15)16)2-6(4-7)13(17,18)19/h2-4,20H,1H3

Composition: C (46.03%), H (2.08%), F (33.61%), N (4.13%), O (14.15%)

Molar Mass: 339.193

Atom Count: 30

Heavy Atom Count: 23

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 339.033012067
Formal Charge 0
FSP3 0.23
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 1
InChIKey JNTMYYXPKRCJGA-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 69.48
Topological Polar Surface Area 55.4
Polarizability 23.47
Ring Count 2
Rotatable Bond Count 5

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Purity LeadTime CAS UnitPrice
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97% <2 Days 1223105-85-8 $51.35-$225.06$51.35$63.37$86.31$143.12$225.06
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