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CAS 1352999-93-9 3-Fluoro-5-(trifluoroMethoxy)benzonitrile molecular structure lightbox
CAS RN: 1352999-93-9

3-Fluoro-5-(trifluoroMethoxy)benzonitrile

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Batchno.20250524 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1352999-93-9
  • Purity/Analytical Methods: >99.0%
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1352999-93-9 / 3-fluoro-5-(trifluoromethoxy)benzonitrile

Standard CAS: 1352999-93-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1352999-93-9
Multi CAS
No
Molecular Formula
C8H3F4NO
Molecular Weight
205.110000
Exact Mass
205.015076
SMILES
C1=C(C=C(C=C1OC(F)(F)F)F)C#N
InChI
InChI=1S/C8H3F4NO/c9-6-1-5(4-13)2-7(3-6)14-8(10,11)12/h1-3H
InChIKey
WACIMAFLAUYVCN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
37.8
TPSA
33.02

LogP / Solubility

WLOGP
2.6
MLOGP
2.29
XLogP3
2.9
Consensus LogP
2.6
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
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)
-2.13

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+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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