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CAS 262268-58-6 3-（trifluoromethyl) Cinnamaldehyde molecular structure lightbox
CAS RN: 262268-58-6

3-（trifluoromethyl) Cinnamaldehyde

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  • Product code: starshine_CAS262268-58-6
  • Purity/Analytical Methods: >99.0%
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262268-58-6 / (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enal

Standard CAS: 262268-58-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
262268-58-6
Multi CAS
No
Molecular Formula
C10H7F3O
Molecular Weight
200.160000
Exact Mass
200.044899
SMILES
C1=CC(=CC(=C1)C(F)(F)F)/C=C/C=O
InChI
InChI=1S/C10H7F3O/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1-7H/b4-2+
InChIKey
JMKMLIWUWJNVIG-DUXPYHPUSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
46.54
TPSA
17.07

LogP / Solubility

WLOGP
2.92
MLOGP
2.57
XLogP3
2.7
Consensus LogP
2.73
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
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)
-1.87

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
1.5

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