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CAS 199292-40-5 2-FLUORO-5-(TRIFLUOROMETHYL)BENZOPHENONE molecular structure lightbox
CAS RN: 199292-40-5

2-FLUORO-5-(TRIFLUOROMETHYL)BENZOPHENONE

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Batchno.20250826 200mg In stock Inquiry
  • Product code: starshine_CAS199292-40-5
  • Purity/Analytical Methods: >99.0%
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199292-40-5 / [2-fluoro-5-(trifluoromethyl)phenyl]-phenylmethanone

Standard CAS: 199292-40-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
199292-40-5
Multi CAS
No
Molecular Formula
C14H8F4O
Molecular Weight
268.210000
Exact Mass
268.051128
SMILES
C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)C(F)(F)F)F
InChI
InChI=1S/C14H8F4O/c15-12-7-6-10(14(16,17)18)8-11(12)13(19)9-4-2-1-3-5-9/h1-8H
InChIKey
SRXSIASKXYCRCC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
61.28
TPSA
17.07

LogP / Solubility

WLOGP
4.08
MLOGP
3.59
XLogP3
4.2
Consensus LogP
3.96
Log S (ESOL)
-4.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.03
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.46

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (83.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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