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CAS 117896-99-8 1,1,1-trifluoro-4-(4-hydroxyphenyl)butan-2-one molecular structure lightbox
CAS RN: 117896-99-8

1,1,1-trifluoro-4-(4-hydroxyphenyl)butan-2-one

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260522 25mg / 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS117896-99-8
  • Purity/Analytical Methods: >99.0%
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117896-99-8 / 1,1,1-trifluoro-4-(4-hydroxyphenyl)butan-2-one

1,1,1-Trifluoro-4-(4-hydroxyphenyl)butan-2-one | OH-Tpb | DTXSID80151943

Standard CAS: 117896-99-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
117896-99-8
Multi CAS
Yes
Molecular Formula
C10H9F3O2
Molecular Weight
218.170000
Exact Mass
218.055464
SMILES
C1=CC(=CC=C1CCC(=O)C(F)(F)F)O
InChI
InChI=1S/C10H9F3O2/c11-10(12,13)9(15)6-3-7-1-4-8(14)5-2-7/h1-2,4-5,14H,3,6H2
InChIKey
AGHAHUKOERNMBX-UHFFFAOYSA-N
Synonyms
1,1,1-Trifluoro-4-(4-hydroxyphenyl)butan-2-one OH-Tpb DTXSID80151943 RefChem:70861 DTXCID9074434

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
47.49
TPSA
37.3

LogP / Solubility

WLOGP
2.46
MLOGP
2.16
XLogP3
2.6
Consensus LogP
2.41
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
Class (SILICOS-IT)
Poorly 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)
-2.31

Drug-likeness / Medicinal Chemistry

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

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