[email protected]
CAS 178896-77-0 2-(4-(trifluoromethyl)-2,5-dimethoxyphenyl)acetonitrile molecular structure lightbox
CAS RN: 178896-77-0

2-(4-(trifluoromethyl)-2,5-dimethoxyphenyl)acetonitrile

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250721 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS178896-77-0
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

178896-77-0 / 2-[5-methoxy-2-nitro-4-(trifluoromethyl)phenyl]acetonitrile

Standard CAS: 178896-77-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
178896-77-0
Multi CAS
No
Molecular Formula
C10H7F3N2O3
Molecular Weight
260.170000
Exact Mass
260.040877
SMILES
COC1=C(C=C(C(=C1)CC#N)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C10H7F3N2O3/c1-18-9-4-6(2-3-14)8(15(16)17)5-7(9)10(11,12)13/h4-5H,2H2,1H3
InChIKey
IANAREFPKLOIAF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
53.97
TPSA
76.16

LogP / Solubility

WLOGP
2.69
MLOGP
2.37
XLogP3
2.3
Consensus LogP
2.45
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
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

Customers Also Viewed

Get In Touch

Contact Us