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1221442-12-1 | Urea, N-[3,5-bis(trifluoromethyl)phenyl]-N'-[(1S,2S)-2-(dimethylamino)cyclohexyl]-
CAS No: 1221442-12-1 Catalog No: AG0016UO MDL No:
Product Description
Catalog Number:
AG0016UO
Chemical Name:
Urea, N-[3,5-bis(trifluoromethyl)phenyl]-N'-[(1S,2S)-2-(dimethylamino)cyclohexyl]-
CAS Number:
1221442-12-1
Molecular Formula:
C17H21F6N3O
Molecular Weight:
397.3586
IUPAC Name:
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2S)-2-(dimethylamino)cyclohexyl]urea
InChI:
InChI=1S/C17H21F6N3O/c1-26(2)14-6-4-3-5-13(14)25-15(27)24-12-8-10(16(18,19)20)7-11(9-12)17(21,22)23/h7-9,13-14H,3-6H2,1-2H3,(H2,24,25,27)/t13-,14-/m0/s1
InChI Key:
HXESJOMKFDHHCM-KBPBESRZSA-N
SMILES:
O=C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)N[C@H]1CCCC[C@@H]1N(C)C
Properties
Complexity:
486
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
397.159g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
397.365g/mol
Monoisotopic Mass:
397.159g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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