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CAS 1939-27-1 3′-Trifluoromethylisobutyranilide molecular structure lightbox
CAS RN: 1939-27-1

3′-Trifluoromethylisobutyranilide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251114 250mg / 1g / 5g / 10g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1939-27-1
  • Purity/Analytical Methods: >99.0%
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1939-27-1 / 2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide

Standard CAS: 1939-27-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1939-27-1
Multi CAS
No
Molecular Formula
C11H12F3NO
Molecular Weight
231.210000
Exact Mass
231.087098
SMILES
CC(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F
InChI
InChI=1S/C11H12F3NO/c1-7(2)10(16)15-9-5-3-4-8(6-9)11(12,13)14/h3-7H,1-2H3,(H,15,16)
InChIKey
GETMKVRSDFVVHL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.91
TPSA
29.1

LogP / Solubility

WLOGP
3.3
MLOGP
2.91
XLogP3
3.6
Consensus LogP
3.27
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
Class (SILICOS-IT)
Slightly 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)
-1.79

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)
Health Hazard Environmental Hazard
Signal
Warning
GHS Hazard Statements
H373 **: May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure] H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure] H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P260, P273, P319, P391, and P501 P203, P273, P280, P318, P391, P405, and P501

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