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1006707-71-6 | 3-Isoquinolinecarboxylic acid, 1-(trifluoromethyl)-, methyl ester
CAS No: 1006707-71-6 Catalog No: AG0002LV MDL No:MFCD20921914
Product Description
Catalog Number:
AG0002LV
Chemical Name:
3-Isoquinolinecarboxylic acid, 1-(trifluoromethyl)-, methyl ester
CAS Number:
1006707-71-6
Molecular Formula:
C12H8F3NO2
Molecular Weight:
255.1926
MDL Number:
MFCD20921914
IUPAC Name:
methyl 1-(trifluoromethyl)isoquinoline-3-carboxylate
InChI:
InChI=1S/C12H8F3NO2/c1-18-11(17)9-6-7-4-2-3-5-8(7)10(16-9)12(13,14)15/h2-6H,1H3
InChI Key:
FHIPSOPUEONRQQ-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc2ccccc2c(n1)C(F)(F)F
Properties
Complexity:
319
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
255.051g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
255.196g/mol
Monoisotopic Mass:
255.051g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
39.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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