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1257855-77-8 | 2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-7-(trifluoromethyl)-, 1,1-dimethylethyl ester
CAS No: 1257855-77-8 Catalog No: AG000OQ1 MDL No:MFCD12923110
Product Description
Catalog Number:
AG000OQ1
Chemical Name:
2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-7-(trifluoromethyl)-, 1,1-dimethylethyl ester
CAS Number:
1257855-77-8
Molecular Formula:
C15H18F3NO2
Molecular Weight:
301.3041
MDL Number:
MFCD12923110
IUPAC Name:
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
InChI:
InChI=1S/C15H18F3NO2/c1-14(2,3)21-13(20)19-7-6-10-4-5-12(15(16,17)18)8-11(10)9-19/h4-5,8H,6-7,9H2,1-3H3
InChI Key:
OIHPOPICHOVJKP-UHFFFAOYSA-N
SMILES:
O=C(N1CCc2c(C1)cc(cc2)C(F)(F)F)OC(C)(C)C
Properties
Complexity:
389
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
301.129g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
301.309g/mol
Monoisotopic Mass:
301.129g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
29.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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