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CAS 1215325-65-7 7-Trifluoromethyl-4H-benzo[1,4]oxazin-3-one molecular structure lightbox
CAS RN: 1215325-65-7

7-Trifluoromethyl-4H-benzo[1,4]oxazin-3-one

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Batchno.20250203 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1215325-65-7
  • Purity/Analytical Methods: >99.0%
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1215325-65-7 / 7-(trifluoromethyl)-4H-1,4-benzoxazin-3-one

Standard CAS: 1215325-65-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1215325-65-7
Multi CAS
No
Molecular Formula
C9H6F3NO2
Molecular Weight
217.140000
Exact Mass
217.035063
SMILES
C1C(=O)NC2=C(O1)C=C(C=C2)C(F)(F)F
InChI
InChI=1S/C9H6F3NO2/c10-9(11,12)5-1-2-6-7(3-5)15-4-8(14)13-6/h1-3H,4H2,(H,13,14)
InChIKey
OGRPFRMNFZIHCT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.57
TPSA
38.33

LogP / Solubility

WLOGP
2.04
MLOGP
1.79
XLogP3
1.8
Consensus LogP
1.88
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
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)
-2.6

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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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