[Synonyms]
ZINC00879418
[Structure]
[ Properties Computed from Structure]
[ Descriptors Computed from Structure]
IUPAC Name: 1-[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,
7-tetrahydro-3aH-indazol-2-yl]propan-1-one
Canonical SMILES: CCC(=O)N1C(C2CCCCC2=N1)(C(F)(F)F)O
Isomeric SMILES: CCC(=O)N1[C@]([C@@H]2CCCCC2=N1)(C(F)(F)F)O
InChI: InChI=1/C11H15F3N2O2/c1-2-9(17)16-10(18,11(12,
13)14)7-5-3-4-6-8(7)15-16/h7,18H,2-6H2,1H3/t7-,10+/m1/s1
ZINC00879418
[Structure]
[ Properties Computed from Structure]
| Molecular Weight | 264.24421 [g/mol] |
| Molecular Formula | C11H15F3N2O2 |
| XLogP | 2.6 |
| H-Bond Donor | 1 |
| H-Bond Acceptor | 6 |
| Rotatable Bond Count | 1 |
| Exact Mass | 264.108562 |
| MonoIsotopic Mass | 264.108562 |
| Topological Polar Surface Area | 52.9 |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 394 |
| Isotope Atom Count | 0 |
| Defined Atom StereoCenter Count | 2 |
| Undefined Atom StereoCenter Count | 0 |
| Defined Bond StereoCenter Count | 0 |
| Undefined Bond StereoCenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
[ Descriptors Computed from Structure]
IUPAC Name: 1-[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,
7-tetrahydro-3aH-indazol-2-yl]propan-1-one
Canonical SMILES: CCC(=O)N1C(C2CCCCC2=N1)(C(F)(F)F)O
Isomeric SMILES: CCC(=O)N1[C@]([C@@H]2CCCCC2=N1)(C(F)(F)F)O
InChI: InChI=1/C11H15F3N2O2/c1-2-9(17)16-10(18,11(12,
13)14)7-5-3-4-6-8(7)15-16/h7,18H,2-6H2,1H3/t7-,10+/m1/s1
