Synonyms
1221442-12-1;1-[3,5-Bis(trifluoromethyl)phenyl]-3-[2beta-(dimethylamino)cyclohexane-1alpha-yl]urea;N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(1S,2S)-2-(dimethylamino)cyclohexyl]urea, 95%, (99% ee);
IUPAC Name
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2S)-2-(dimethylamino)cyclohexyl]urea;
Molecular Weight
397.365g/mol
Molecular Formula
C17H21F6N3O;
Canonical SMILES
CN(C)C1CCCCC1NC(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F;
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;
Complexity
486
Covalently-Bonded Unit Count
1
Defined Atom Stereocenter Count
2
Exact Mass
397.159g/mol
H-Bond Acceptor
8
H-Bond Donor
2
Heavy Atom Count
27
Monoisotopic Mass
397.159g/mol
Rotatable Bond Count
3
Topological Polar Surface Area
44.4A^2
