methyl 2-(2,2,2-trifluoroacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-(2,2,2-trifluoroacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

CAS: 297743-78-3

Formula: C12H12F3NO3S

SMILES: COC(=O)C1=C(NC(=O)C(F)(F)F)SC2=C1CCCC2

IUPAC: methyl 2-(2,2,2-trifluoroacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

InChI: InChI=1S/C12H12F3NO3S/c1-19-10(17)8-6-4-2-3-5-7(6)20-9(8)16-11(18)12(13,14)15/h2-5H2,1H3,(H,16,18)

Composition: C (46.90%), H (3.94%), F (18.55%), N (4.56%), O (15.62%), S (10.43%)

Molar Mass: 307.29

Atom Count: 32

Heavy Atom Count: 20

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	307.048998913
Formal Charge	0
FSP3	0.5
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
InChIKey	AUBUTUXRWIGHTD-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	67.64
Topological Polar Surface Area	55.4
Polarizability	24.43
Ring Count	2
Rotatable Bond Count	4

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