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CAS 1395080-16-6 3-Fluoro-4-(trifluoromethyl)cinnamic acid molecular structure lightbox
CAS RN: 1395080-16-6

3-Fluoro-4-(trifluoromethyl)cinnamic acid

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  • Product code: starshine_CAS1395080-16-6
  • Purity/Analytical Methods: >99.0%
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1395080-16-6 / (E)-3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoic acid

Standard CAS: 1395080-16-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1395080-16-6
Multi CAS
No
Molecular Formula
C10H6F4O2
Molecular Weight
234.150000
Exact Mass
234.030392
SMILES
C1=CC(=C(C=C1/C=C/C(=O)O)F)C(F)(F)F
InChI
InChI=1S/C10H6F4O2/c11-8-5-6(2-4-9(15)16)1-3-7(8)10(12,13)14/h1-5H,(H,15,16)/b4-2+
InChIKey
LUEWWWLVURRLNN-DUXPYHPUSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
48.07
TPSA
37.3

LogP / Solubility

WLOGP
2.94
MLOGP
2.59
XLogP3
2.9
Consensus LogP
2.81
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
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)
-2.06

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

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 (100%): 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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