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CAS 38701-74-5 1,1,1,3,3,3-HEXAFLUORO-2-PROPANOL-D2 molecular structure lightbox
CAS RN: 38701-74-5

1,1,1,3,3,3-HEXAFLUORO-2-PROPANOL-D2

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  • Product code: starshine_CAS38701-74-5
  • Purity/Analytical Methods: >99.0%
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38701-74-5 / 1,1,1,3,3,3-hexafluoropropan-2-ol

Standard CAS: 38701-74-5 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
38701-74-5
Multi CAS
Yes
Molecular Formula
C3F6H2O
Molecular Weight
168.040000
Exact Mass
168.000984
InChI
InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H/i1D,10D
InChIKey
BYEAHWXPCBROCE-AWPANEGFSA-N

Physical Properties

Melting Point
25 °F (NTP, 1992)
Boiling Point
138 °F at 760 mmHg (NTP, 1992)
Density
1.596 at 68 °F (NTP, 1992) - Denser than water; will sink
Physical Description
1,1,1,3,3,3-hexafluoro-2-propanol is a clear colorless oily liquid with an aromatic odor. (NTP, 1992) Combustible, may cause burns to skin, eyes and mucous membranes. Liquid Colorless to light colored liquid; [CAMEO] Melting point = -4 deg C; Miscible in water
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
18.12
TPSA
20.23

LogP / Solubility

WLOGP
1.47
MLOGP
1.29
XLogP3
1.7
Consensus LogP
1.49
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.97
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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