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SID49666160
ID: ALA1372202
Cas Number: 478249-64-8
PubChem CID: 1489243
Max Phase: Preclinical
Molecular Formula: C13H11F3N2O
Molecular Weight: 268.24
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(NCc1cccc(C(F)(F)F)c1)c1ccc[nH]1
Standard InChI: InChI=1S/C13H11F3N2O/c14-13(15,16)10-4-1-3-9(7-10)8-18-12(19)11-5-2-6-17-11/h1-7,17H,8H2,(H,18,19)
Standard InChI Key: YRBRQMOTEHVYKW-UHFFFAOYSA-N
Molfile:
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
2.1754 -1.2542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.8734 -0.1273 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.0484 -1.5562 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.8259 -1.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3970 -1.6667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7789 -3.3892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7464 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4609 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6825 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0319 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7464 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1115 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1115 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3970 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6825 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0319 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4440 -3.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5240 -4.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6990 -4.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0
2 8 1 0
3 8 1 0
4 13 2 0
5 13 1 0
5 14 1 0
6 12 1 0
6 18 1 0
7 8 1 0
7 10 1 0
7 11 2 0
9 10 2 0
9 14 1 0
9 15 1 0
11 16 1 0
12 13 1 0
12 17 2 0
15 16 2 0
17 19 1 0
18 19 2 0
M END
Associated Targets(Human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Calculated Properties
Molecular Weight: 268.24 | Molecular Weight (Monoisotopic): 268.0823 | AlogP: 2.96 | #Rotatable Bonds: 3 |
Polar Surface Area: 44.89 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.65 | CX LogD: 2.65 |
Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.88 | Np Likeness Score: -1.62 |
References
1. PubChem BioAssay data set, |