tert-butyl 3-oxo-4-{2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl}-1,4-diazepane-1-carboxylate

tert-butyl 3-oxo-4-{2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl}-1,4-diazepane-1-carboxylate

CAS: 1998216-12-8

Formula: C19H23F3N2O4

SMILES: CC(C)(C)OC(=O)N1CCCN(CC(=O)C2=CC=C(C=C2)C(F)(F)F)C(=O)C1

IUPAC: tert-butyl 3-oxo-4-{2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl}-1,4-diazepane-1-carboxylate

InChI: InChI=1S/C19H23F3N2O4/c1-18(2,3)28-17(27)24-10-4-9-23(16(26)12-24)11-15(25)13-5-7-14(8-6-13)19(20,21)22/h5-8H,4,9-12H2,1-3H3

Composition: C (57.00%), H (5.79%), F (14.23%), N (7.00%), O (15.98%)

Molar Mass: 400.398

Atom Count: 51

Heavy Atom Count: 28

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	400.160991718
Formal Charge	0
FSP3	0.53
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
InChIKey	PQMIJJNQRXSNNK-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	96.16
Topological Polar Surface Area	66.92
Polarizability	36.08
Ring Count	2
Rotatable Bond Count	6

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Purity	LeadTime	CAS	PacketSize	UnitPrice
97%	<5 Days	1998216-12-8		$46.66$46.66