1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-ol

ID: ALA3955910

Cas Number: 718-64-9

PubChem CID: 69748

Product Number: H135678, Order Now?

Max Phase: Preclinical

Molecular Formula: C9H6F6O

Molecular Weight: 244.13

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OC(c1ccccc1)(C(F)(F)F)C(F)(F)F

Standard InChI:  InChI=1S/C9H6F6O/c10-8(11,12)7(16,9(13,14)15)6-4-2-1-3-5-6/h1-5,16H

Standard InChI Key:  IZPIZCAYJQCTNG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.9221   -3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3389   -3.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515   -3.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324   -4.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316   -5.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301   -5.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6249   -5.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289   -3.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571   -4.3186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424   -2.5320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287   -2.3708    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663   -3.0477    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1221   -2.5275    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6013   -3.0403    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288   -2.3498    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8  2  1  0
  2 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3955910

   1,1,1,3,3,3-Hexafluoro-2-phenyl-2-propanol

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: 244.13

Molecular Weight (Monoisotopic): 244.0323

AlogP: 3.00

#Rotatable Bonds: 1

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.42

CX Basic pKa: ┄

CX LogP: 3.10

CX LogD: 2.81

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.75

Np Likeness Score: -0.43

References

1. Li Y, Xia G, Guo Q, Wu L, Chen S, Yang Z, Wang W, Zhang ZY, Zhou X, Jiang ZX..  (2016)  Design, synthesis and evaluation of novel ¹⁹F magnetic resonance sensitive protein tyrosine phosphatase inhibitors.,  7  (8): [PMID:27529021] [10.1039/C6MD00277C]

2. He, Yantao Y and 11 more authors.  2013-06-27  A potent and selective small-molecule inhibitor for the lymphoid-specific tyrosine phosphatase (LYP), a target associated with autoimmune diseases.  [PMID:23713581]

Source

Source(1):

• Scientific Literature