2,2,3,3,4,4,5,5-octafluoropentan-1-ol

ID: ALA4513664

Cas Number: 355-80-6

PubChem CID: 9641

Product Number: O473227, Order Now?

Max Phase: Preclinical

Molecular Formula: C5H4F8O

Molecular Weight: 232.07

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  OCC(F)(F)C(F)(F)C(F)(F)C(F)F

Standard InChI:  InChI=1S/C5H4F8O/c6-2(7)4(10,11)5(12,13)3(8,9)1-14/h2,14H,1H2

Standard InChI Key:  JUGSKHLZINSXPQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 14 13  0  0  0  0  0  0  0  0999 V2000
    7.7097   -7.2763    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3052   -6.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8962   -7.2737    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1867   -5.4521    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5994   -6.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0079   -5.4496    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2940   -7.2763    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8896   -6.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4806   -7.2737    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838   -6.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0166   -6.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7243   -6.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756   -6.5697    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1848   -5.3448    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  5  4  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  8  1  0
  8  5  1  0
  5  2  1  0
  2 11  1  0
 11 12  1  0
 10 13  1  0
 10 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4513664

   2,2,3,3,4,4,5,5-Octafluoro-1-pentanol

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 232.07

Molecular Weight (Monoisotopic): 232.0134

AlogP: 2.15

#Rotatable Bonds: 4

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: 12.62

CX Basic pKa: ┄

CX LogP: 2.05

CX LogD: 2.05

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.74

Np Likeness Score: -0.30

References

1. Jeffries B, Wang Z, Felstead HR, Le Questel JY, Scott JS, Chiarparin E, Graton J, Linclau B..  (2020)  Systematic Investigation of Lipophilicity Modulation by Aliphatic Fluorination Motifs.,  63  (3): [PMID:31894985] [10.1021/acs.jmedchem.9b01172]

Source

Source(1):

• Scientific Literature