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CAS 20445-04-9 1-CYANO-1-PHENYL-2 2 2-TRIFLUOROETHANOL& molecular structure lightbox
CAS RN: 20445-04-9

1-CYANO-1-PHENYL-2 2 2-TRIFLUOROETHANOL&

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251227 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS20445-04-9
  • Purity/Analytical Methods: >99.0%
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20445-04-9 / 3,3,3-trifluoro-2-hydroxy-2-phenylpropanenitrile

Standard CAS: 20445-04-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20445-04-9
Multi CAS
No
Molecular Formula
C9H6F3NO
Molecular Weight
201.140000
Exact Mass
201.040148
SMILES
C1=CC=C(C=C1)C(C#N)(C(F)(F)F)O
InChI
InChI=1S/C9H6F3NO/c10-9(11,12)8(14,6-13)7-4-2-1-3-5-7/h1-5,14H
InChIKey
FFXHDJHFAYTIHJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.01
TPSA
44.02

LogP / Solubility

WLOGP
1.96
MLOGP
1.73
XLogP3
2
Consensus LogP
1.9
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
Class (SILICOS-IT)
Moderately 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)
-2.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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