2-{3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl}propanedioic acid

2-{3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl}propanedioic acid

CAS: 1221962-86-2

Formula: C19H15F3O5

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

IUPAC: 2-{3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl}propanedioic acid

InChI: InChI=1/C19H15F3O5/c20-19(21,22)13-8-6-12(7-9-13)15(23)10-14(11-4-2-1-3-5-11)16(17(24)25)18(26)27/h1-9,14,16H,10H2,(H,24,25)(H,26,27)

Composition: C (60.00%), H (3.98%), F (14.99%), O (21.03%)

Molar Mass: 380.319

Atom Count: 42

Heavy Atom Count: 27

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	1
Exact Mass	380.087158072
Formal Charge	0
FSP3	0.21
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
InChIKey	MLJPLHGJBUWCBA-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	88.86
Topological Polar Surface Area	91.67
Polarizability	33.28
Ring Count	2
Rotatable Bond Count	8

Suppliers

Molnova Chemicals

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Purity	LeadTime	CAS	PacketSize	UnitPrice
98%	<4 Days	1221962-86-2		$35.93-$687.20$35.93$52.74$83.32$158.23$282.06$467.81$687.20