CAS RN: 1416713-20-6
3-(TrifluoroMethyl)pyridine-4-carboxaMide
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS1416713-20-6
- Purity/Analytical Methods: >99.0%
1416713-20-6 / 3-(trifluoromethyl)pyridine-4-carboxamide
Basic Information
CAS
1416713-20-6
Multi CAS
No
Molecular Formula
C7H5F3N2O
Molecular Weight
190.120000
Exact Mass
190.035397
SMILES
C1=CN=CC(=C1C(=O)N)C(F)(F)F
InChI
InChI=1S/C7H5F3N2O/c8-7(9,10)5-3-12-2-1-4(5)6(11)13/h1-3H,(H2,11,13)
InChIKey
GZQWHSYPQHQEHH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
37.76
TPSA
55.98
LogP / Solubility
WLOGP
1.2
MLOGP
1.05
XLogP3
0.6
Consensus LogP
0.95
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.01
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)
-3.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
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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