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1799381-70-6 | Cyclopropanecarboxylic acid, 2-(4-chloro-3-fluorophenyl)-, (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester, rel-
CAS No: 1799381-70-6 Catalog No: AG0027D0 MDL No:
Product Description
Catalog Number:
AG0027D0
Chemical Name:
Cyclopropanecarboxylic acid, 2-(4-chloro-3-fluorophenyl)-, (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester, rel-
CAS Number:
1799381-70-6
Molecular Formula:
C20H26ClFO2
Molecular Weight:
352.8706
IUPAC Name:
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-chloro-3-fluorophenyl)cyclopropane-1-carboxylate
InChI:
InChI=1S/C20H26ClFO2/c1-11(2)14-6-4-12(3)8-19(14)24-20(23)16-10-15(16)13-5-7-17(21)18(22)9-13/h5,7,9,11-12,14-16,19H,4,6,8,10H2,1-3H3/t12-,14+,15?,16?,19-/m1/s1
InChI Key:
GXYLJHJTFNTAEM-ATNVIZKKSA-N
SMILES:
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C1CC1c1ccc(c(c1)F)Cl)C(C)C
Properties
Complexity:
455
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
352.161g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
352.874g/mol
Monoisotopic Mass:
352.161g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
6.2
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