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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

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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

Alternative Forms

  1. Parent:

Associated Targets(non-human)

E Lysozyme (95 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 111.12Molecular Weight (Monoisotopic): 111.0484AlogP: 1.41#Rotatable Bonds:
Polar Surface Area: 26.02Molecular Species: NEUTRALHBA: 1HBD: 1
#RO5 Violations: HBA (Lipinski): 1HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 2.98CX LogP: 1.29CX LogD: 1.29
Aromatic Rings: 1Heavy Atoms: 8QED Weighted: 0.50Np Likeness Score: -1.16

References

1. Graves AP, Brenk R, Shoichet BK..  (2005)  Decoys for docking.,  48  (11): [PMID:15916423] [10.1021/jm0491187]
2. Hagmann WK..  (2008)  The many roles for fluorine in medicinal chemistry.,  51  (15): [PMID:18570365] [10.1021/jm800219f]

Source