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2-Fluoro-phenylamine
ID: ALA195328
Cas Number: 348-54-9
PubChem CID: 9584
Product Number: F107841, Order Now?
Max Phase: Preclinical
Molecular Formula: C6H6FN
Molecular Weight: 111.12
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Synonyms: 2-Fluoro-Phenylamine | 2-Fluorobenzenaminium | 2-FLUOROANILINE|348-54-9|o-Fluoroaniline|1-Amino-2-fluorobenzene|Benzenamine, 2-fluoro-|2-Fluorobenzenamine|2-Fluoro-phenylamine|Aniline, o-fluoro-|2-fluorophenylamine|o-aminofluorobenzene|MFCD00007642|CHEMBL195328|CHEBI:27526|SE32ZK6617|NSC-10299|2-fluoro-benzenamine|2fluoroaniline|2-flouroaniline|2-fluoro aniline|2-fluoro-aniline|1lgw|2-Fluoroaniline-|Ortho-fluoroaniline|2-fluorobenzeneamine|EINECS 206-478-9|NSC 10299|2-fluorobenzenaminium|AnilineShow More⌵
Canonical SMILES: Nc1ccccc1F
Standard InChI: InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2
Standard InChI Key: FTZQXOJYPFINKJ-UHFFFAOYSA-N
Molfile:
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
6.7950 -7.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7938 -8.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5082 -8.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2244 -8.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2215 -7.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5064 -6.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5040 -6.0673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9340 -6.8859 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4 5 1 0
2 3 1 0
5 6 2 0
6 1 1 0
1 2 2 0
6 7 1 0
3 4 2 0
5 8 1 0
M END
Associated Targets(non-human)
Molecule Features
Natural Product: Yes | 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: 111.12 | Molecular Weight (Monoisotopic): 111.0484 | AlogP: 1.41 | #Rotatable Bonds: ┄ |
Polar Surface Area: 26.02 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 2.98 | CX LogP: 1.29 | CX LogD: 1.29 |
Aromatic Rings: 1 | Heavy Atoms: 8 | QED Weighted: 0.50 | Np Likeness Score: -1.16 |