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Home > Fluorides > 139907-15-6
139907-15-6 | Benzoic acid, 4-fluoro-, 4-(5-dodecyl-2-pyrimidinyl)phenyl ester
CAS No: 139907-15-6 Catalog No: AG001BRS MDL No:
Product Description
Catalog Number:
AG001BRS
Chemical Name:
Benzoic acid, 4-fluoro-, 4-(5-dodecyl-2-pyrimidinyl)phenyl ester
CAS Number:
139907-15-6
Molecular Formula:
C29H35FN2O2
Molecular Weight:
462.5988
IUPAC Name:
[4-(5-dodecylpyrimidin-2-yl)phenyl] 4-fluorobenzoate
InChI:
InChI=1S/C29H35FN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-23-21-31-28(32-22-23)24-15-19-27(20-16-24)34-29(33)25-13-17-26(30)18-14-25/h13-22H,2-12H2,1H3
InChI Key:
MWYZFEUMOQKFSY-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCc1cnc(nc1)c1ccc(cc1)OC(=O)c1ccc(cc1)F
Properties
Complexity:
536
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
462.268g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
462.609g/mol
Monoisotopic Mass:
462.268g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
52.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9.6
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